09 02 89

structure of free moLecuLes in the gas phase

This table gives information on the geometric structure of se-

lected molecules in the gas phase, including the overall geometry,

interatomic distances, and bond angles . The molecules have been

chosen to provide data on a wide variety of chemical bonds and

to illustrate the influence of molecular environment on bond dis-

tances and angles . The table is restricted to molecules with con-

ventional covalent or ionic bonds, but it should be pointed out

that structure data on many loosely bonded complexes of the van

der Waals type have recently become available . The references

below contain data on many molecules that are not included here

and give additional information such as uncertainties and isoto-

pic variations .

The two techniques for gas phase structure determination are

spectroscopy and electron diffraction . The following codes are

used to indicate the method used for each set of data:

ED – Gas phase electron diffraction

MW – Microwave spectroscopy, including both measurements

in bulk gases and molecular beams

IR – Infrared spectroscopy

R – Raman spectroscopy

UV – Electronic spectroscopy in the ultraviolet and visible re-

gions, including fluorescence measurements

ESR – Electron spin resonance .

In some cases data from two sources have been combined to

derive the structure; these are labeled by “ED, MW,” for example .

Because of the internal vibrations that are present in all mol-

ecules, even in their lowest energy state, the definition of inter-

atomic distance is not a simple matter . The ideal measure is the

equilibrium distance in the hypothetical non-vibrating state,

designated by r

. This is the value of the separation of the atoms

at the minimum of the potential function that describes the forc-

es between the two atoms . All other measures represent some

form of average, generally complex, over the vibrational mo-

tions . Since the potential function is asymmetric and less steep

at distances beyond the potential minimum, the average distance

is normally greater than r

. Distances determined by electron

diffraction (ED) represent an average over all vibrational states

that are populated at the temperature of the measurement; the

most common measure is designated r

. Distances determined

by spectroscopy (MW, IR, R, or UV) through measurements on

the ground vibrational state of the molecule, designated by r

describe some form of average, not easily defined, over the zero-

point vibrations . Another measure that is frequently used in

microwave spectroscopy is the “substitution” distance r

, which

is operationally defined through a series of measurements on

different isotopic species . In simple cases, r

often lies between

and r

and is therefore a closer approximation to r

. Several

other types of averages have been used; good discussions can be

found in Volumes II/25 and II/28 of the Landolt-Börnstein series

(Reference 1) and in References 4 and 5 .

Unless otherwise specified, distances and angles given in this

table are r

values if the method is spectroscopic and r

values if

the method is electron diffraction . When given, equilibrium and

substitution distances are designated by r

and r

, respectively .

Many interatomic distances and angles calculated by ab initio

techniques have been reported in the recent literature . However,

it should be emphasized that all data in this table are obtained

from direct experimental measurements . In a few cases, ab initio

calculations of vibration-rotation interaction constants have been

combined with the primary experimental measurements to derive

values in the table .

The number of significant figures in the values is an indication

of the precision of the measurement; thus a distance quoted to

three decimal places is probably reliable to about 0 .005 Å or better .

However, discrepancies between r

, r

, and r

values for the same

bond are often the order of 0 .01 Å because of vibrational averaging

considerations, so care must be taken in comparing bond distances

in different molecules . Some distances in simple molecules are giv-

en here to four or five decimal places, but little chemical significance

can be attached to differences beyond the third decimal place .

The table is presented in two parts: Part A covers molecules that

do not contain carbon while Part B lists carbon-containing mol-

ecules . Because many of the entries in Part A are free radicals or

other transient species whose systematic chemical names are unfa-

miliar, the listing in Part A is in order of chemical formula . Part B is

ordered by name . In both parts the second column gives informa-

tion on the overall configuration of the molecule, often indicated by

the point group of the equilibrium geometry . Columns 3 through 8

give the values of the bond distances and angles, and the last column

indicates the experimental method . Distances are given in Å units,

where 1 Å = 10

-10

m or 0 .1 nm . Angles are given in degrees .

The efforts of Kozo Kuchitsu in preparing an earlier version of

this table and in giving advice on the new version are gratefully

acknowledged .

references

1 . Landolt-Börnstein Numerical Data and Functional Relationships in

Science and Technology, Springer-Verlag, Berlin . The following vol-

umes are in the series Structure Data of Free Polyatomic Molecules:

II/7, 1976

II/15,1987

II/21, Supplement to II/7 and II/15, 1992

II/23, Supplement to II/7, II/15, and II/21, 1995

II/25A, Inorganic Molecules, 1998

II/25B, Molecules Containing One or Two Carbon Atoms, 1999

II/25C, Molecules Containing Three or Four Carbon Atoms, 2000

II/25D, Molecules Containing Five or More Carbon Atoms, 2003

II/28A, Inorganic Molecules, 2006

II/28B, Molecules Containing One or Two Carbon Atoms, 2006

II/28C, Molecules Containing Three or Four Carbon Atoms, 2007

II/28D, Molecules Containing Five or More Carbon Atoms, 2007 .

2 . Harmony, M . D ., Laurie, V . W ., Kuczkowski, R . L ., Schwendeman,

R . H ., Ramsay, D . A ., Lovas, F . J ., Lafferty, W . J ., and Maki, A . G .,

“Molecular Structure of Gas-Phase Polyatomic Molecules Determined

by Spectroscopic Methods”, J. Phys. Chem. Ref. Data, 8, 619, 1979 .

3 . Huber, K . P ., and Herzberg, G ., Molecular Spectra and Molecular

Structure IV. Constants of Diatomic Molecules, Van Nostrand

Reinhold, London, 1979 .

4 . Hargittai, M ., “Molecular Structure of Metal Halides,” Chem. Rev . 100,

2233-2301, 2000 .

5 . Harmony, M . D ., and Berry, R . J ., Struct. Chem . 1, 49, 1989 .

9-19

6679X_S09.indb 19

4/11/08 3:45:20 PM

part 1 molecules not containing carbon

Formula

Structure

Bond distances in Å and angles in degrees

Method

AgBr

Ag—Br (r

)

2 .3931

AgCl

Ag—Cl (r

)

2 .2808

AgF

Ag—F (r

)

1 .9832

AgH

Ag—H (r

)

1 .617

AgI

Ag—I (r

)

2 .5446

AgLi

Ag—Li

2 .41

AgO

Ag—O (r

)

2 .0030

AgOH

bent

Ag—O

2 .016

O—H

0 .952

∠HOAg

108 .3 (ass .) MW

AlBr

Al—Br (r

)

2 .295

AlBr

Al—Br

2 .221

AlCa

Al—Ca

3 .148

AlCl

Al—Cl (r

)

2 .1301

AlCl

Al—Cl

2 .063

AlCo

Al—Co

2 .283

AlCu

Al—Cu

2 .339

AlF

Al—F (r

)

1 .6544

AlF

Al—F

1 .633

AlH

Al—H (r

)

1 .6482

AlI

Al—I (r

)

2 .5371

AlI

Al—I

2 .461

AlK

Al—K

3 .88

AlMn

Al—Mn

2 .638

AlNi

Al—Ni

2 .321

AlO

Al—O (r

)

1 .6176

AlS

Al—S (r

)

2 .029

AlV

Al—V

2 .620

AlZn

Al—Zn

2 .696

Al—Al (r

)

2 .701

Al—Br

∠Br

AlBr

2 .234

91 .6

Al—Br

∠Br

AlBr

2 .433

122

See Al

Al—Cl

2 .061

Al—Cl

2 .250

∠Cl

AlCl

90 .0

∠Cl

AlCl

122

AsBr

As—Br

2 .324

∠BrAsBr

99 .6

AsCl

As—Cl

2 .165

∠ClAsCl

98 .6

ED, MW

AsF

As—F

1 .710

∠FAsF

95 .9

ED, MW

AsF

As—F

1 .711

As—F

1 .656

AsH

As—H (r

)

1 .5232

AsH

As—H (r

)

1 .511

∠HAsH (θ

)

92 .1

MW, IR

AsI

As—I

2 .557

∠IAsI

100 .2

AsN

As—N (r

)

1 .6184

AsO

As—O (r

)

1 .6236

AsP

As—P (r

)

1 .99954

As—As (r

)

2 .1026

AuH

Au—H (r

)

1 .5237

Au—Au (r

)

2 .4719

BBr

B—Br (r

)

1 .888

BBr

B—Br

1 .893

BCl

B—Cl (r

)

1 .7153

BClF

B—Cl (r

)

1 .728

B—F

1 .315

∠FBF

118 .1

9-20

structure of Free molecules in the gas phase

6679X_S09.indb 20

4/11/08 3:45:22 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

BCl

B—Cl

1 .742

B—F (r

)

1 .2626

B—H

1 .189

B—F

1 .311

∠FBF

118 .3

BOH

B—F

)

1 .3229

B—F

)

1 .3129

B—O (r

)

1 .3448

planar

∠FBF (θ

)

118 .36

∠F

BO (θ

)

122 .25

∠BOH (θ

)

113 .14

cis to OH

O—H (r

)

0 .9574

B—F

1 .313

ED, IR

B—H (r

)

1 .2325

planar

B—N

1 .391

B—H

1 .195

N—H

1 .004

∠HBH

122 .2

∠HNH

114 .2

planar

B—H

1 .1900

staggered form

B—P

1 .937

B—H

1 .212

P—H

1 .399

∠PBH

103 .6

∠BPH

116 .9

∠HBH

114 .6

∠HPH

101 .3

B—I

2 .118

B—N (r

)

1 .281

B—O (r

)

1 .2045

EPR

linear

B—O

1 .265

B—S

1 .6091

B—B (r

)

1 .590

B—H

1 .19

B—H

1 .33

B···B

1 .77

IR, ED

∠H

122

∠H

B—O

1 .376

∠BOB

120

∠OBO

120

B—N

1 .435

B—H

1 .26

N—H

1 .05

∠BNB

121

∠NBN

118

BaBr

Ba—Br (r

)

2 .8445

BaBr

Ba—Br

2 .912

∠BrBaBr

137 .0

BaCl

Ba—Cl (r

)

2 .6828

BaF

Ba—F (r

)

2 .163

BaH

Ba—H (r

)

2 .2318

BaI

Ba—I (r

)

3 .0848

BaI

Ba—I

3 .150

∠IBaI

137 .6

BaO

Ba—O (r

)

1 .9397

BaOH

linear

Ba—O

2 .200

O—H

0 .927

BaS

Ba—S (r

)

2 .5074

MBE

BeCl

linear

Be—Cl (r

)

1 .791

ED,IR

BeF

Be—F (r

)

1 .3609

BeF

linear

Be—F (r

)

1 .3730

BeH

Be—H (r

)

1 .3431

BeH

linear

Be—H(r

)

1 .3264

BeO

Be—O (r

)

1 .3308

BeS

Be—S (r

)

1 .7415

BiBr

Bi—Br (r

)

2 .6095

BiBr

Bi—Br

2 .577

∠BrBiBr

98 .6

BiCl

Bi—Cl (r

)

2 .4716

BiCl

Bi—Cl

2 .424

∠ClBiCl

97 .5

BiF

Bi—F (r

)

2 .0516

BiF

Bi—F

1 .987

∠FBiF

96 .1

BiH

Bi—H (r

)

1 .805

BiI

Bi—I (r

)

2 .8005

BiI

Bi—I

2 .807

∠IBiI

99 .5

BiO

Bi—O (r

)

1 .934

BiP

Bi—P (r

)

2 .29345

Bi—Bi (r

)

2 .6596

BrCl

Br—Cl (r

)

2 .1361

BrF

Br—F (r

)

1 .7590

BrF

Br—F

1 .810

1 .721

∠F

BrF

85 .1

∠F

BrF

86 .2

structure of Free molecules in the gas phase

9-21

6679X_S09.indb 21

4/11/08 3:45:24 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

BrF

Br—F (av .)

1 .753

(Br—F

) –

(Br—F

)

0 .069

∠F

BrF

85 .1

ED, MW

BrN

—N

1 .113 (ass .) N

—N

1 .247

—Br

1 .899

planar

∠NNN

170 .7

∠BrNN

109 .7

BrO

Br—O (r

)

1 .7172

BrO

Br—O (r

)

1 .644

∠OBrO (θ

)

114 .3

Br—Br (r

)

2 .2811

CaBr

linear

Ca—Br

2 .62

CaCl

Ca—Cl (r

)

2 .43676

CaCl

linear

Ca—Cl

2 .483

CaF

Ca—F (r

)

1 .967

CaH

Ca—H (r

)

2 .002

CaI

Ca—I (r

)

2 .8286

CaI

linear

Ca—I

2 .840

CaO

Ca—O (r

)

1 .8221

CaOH

linear

Ca—O

1 .985

O—H

0 .921

CaS

Ca—S (r

)

2 .3178

CdH

Cd—H (r

)

1 .781

EPR

CdH

linear

Cd—H

1 .6792

CdBr

linear

Cd—Br

2 .394

CdCl

linear

Cd—Cl

2 .284

CdI

linear

Cd—I

2 .582

CeF

Ce—F

2 .036

CeI

quasiplanar

Ce—I

2 .948

ClBS

linear

B—Cl

1 .681

B—S

1 .606

ClF

Cl—F (r

)

1 .6283

ClF

Cl—F

1 .698

Cl—F

1 .598

∠F

ClF

87 .5

ClN

—N

1 .253

—N

1 .113

—Cl

1 .746

planar

∠NNN

171 .0

∠ClNN

108 .7

ClO

Cl—O (r

)

1 .5696

MW, UV

ClO

Cl—O

1 .470

∠OClO

117 .38

Cl—Cl (r

)

1 .9878

Cl—O

1 .6959

∠ClOCl

110 .89

CoBr

linear

Co—Br

2 .241

CoCl

linear

Co—Cl

2 .113

CoF

linear

Co—F

1 .754

[Co—F (r

)]

1 .738

CoF

Co—F

1 .732

CoH

Co—H (r

)

1 .542

CrF

linear

Cr—F

1 .795

CrF

Cr—F

1 .732

CrF

Cr—F

1 .706

CrH

Cr—H (r

)

1 .656

CrO

Cr—O (r

)

1 .615

CsBr

Cs—Br (r

)

3 .0723

CsCl

Cs—Cl (r

)

2 .9063

CsF

Cs—F (r

)

2 .3454

CsH

Cs—H (r

)

2 .4938

CsI

Cs—I (r

)

3 .3152

CsO

Cs—O (r

)

2 .3007

CsOH

linear; large amplitude

bending mode

Cs—O (r

)

2 .395

O—H (r

)

0 .97

Cs—Cs (r

)

4 .47

CuBr

Cu—Br (r

)

2 .1734

CuCl

Cu—Cl (r

)

2 .0512

CuF

Cu—F (r

)

1 .7449

CuF

linear

Cu—F

1 .713

CuH

Cu—H (r

)

1 .4626

CuI

Cu—I (r

)

2 .3383

CuLi

Cu—Li

2 .26

CuO

Cu—O (r

)

1 .7244

9-22

structure of Free molecules in the gas phase

6679X_S09.indb 22

4/11/08 3:45:25 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

CuOH

bent

Cu—O (r

)

1 .769

O—H

0 .952

∠HOCu

110 .24 (θ

)

CuS

Cu—S

2 .051

Cu—Cu (r

)

2 .2197

DyBr

quasiplanar

Dy—Br

2 .609

DyCl

quasiplanar

Dy—Cl

2 .461

—N

1 .253

—N

1 .132

—F

1 .439

planar

∠NNN

170 .3

∠FNN

103 .8

F—F (r

)

1 .4119

FeBr

linear

Fe—Br

2 .294

FeCl

linear

Fe—Cl

2 .132

UV,ED

FeF

linear

Fe—F

1 .769

[Fe—F (r

)]

1 .755

FeF

Fe—F

1 .763

FeH

Fe—H

1 .620

FeO

Fe—O

1 .444

FeS

Fe—S

2 .017

GaBr

Ga—Br (r

)

2 .3525

GaBr

Ga—Br

2 .249

GaCl

Ga—Cl (r

)

2 .2017

GaCl

Ga—Cl

2 .110

GaF

Ga—F (r

)

1 .7744

GaF

Ga—F

1 .725

GaH

Ga—H (r

)

1 .663

GaI

Ga—I (r

)

2 .5747

GaI

Ga—I

2 .458

GaO

Ga—O

1 .744

See Al

Ga—Br

2 .250

Ga—Br

2 .453

∠Br

GaBr

92 .7

∠Br

GaBr

123

See Al

Ga—Cl

2 .116

Ga—Cl

2 .305

∠Cl

GaCl

∠Cl

GaCl

124 .5

GdBr

Gd—Br

2 .641

GdCl

Gd—Cl

2 .488

GdF

Gd—F

2 .053

GdI

Gd—I

2 .840

∠IGdI

108

GeBrH

Ge—H

1 .526

Ge—Br

2 .299

∠HGeH

106 .2

MW, IR

GeBr

Ge—Br (r

)

2 .359

∠BrGeBr

101 .0

GeBr

Ge—Br

2 .272

GeClH

Ge—H

1 .537

Ge—Cl

2 .150

∠HGeH

111 .0

IR, MW

GeCl

Ge—Cl (r

)

2 .186

∠ClGeCl

100 .3

GeCl

Ge—Cl

2 .113

GeFH

Ge—H

1 .522

Ge—F

1 .732

∠HGeH

113 .0

MW, IR

GeF

Ge—F (r

)

1 .7321

∠FGeF (θ

)

97 .15

GeH

Ge—H (r

)

1 .5880

GeHI

Ge—I

2 .525

Ge—H

1 .593

∠HGeI

93 .5

GeH

Ge—H

1 .5251

IR, R

GeI

Ge—I

2 .540

∠IGeI

102 .1

GeI

Ge—I

2 .515

GeO

Ge—O (r

)

1 .6246

GeS

Ge—S (r

)

2 .0121

GeSe

Ge—Se (r

)

2 .1346

GeTe

Ge—Te (r

)

2 .3402

Ge—Ge

2 .403

Ge—H

1 .541

∠HGeH

106 .4

∠GeGeH

112 .5

HBr

H—Br (r

)

1 .4145

HCl

H—Cl (r

)

1 .2746

HClO

ClOH (bent)

Cl—O

1 .690

O—H

0 .975

∠HOCl

102 .5

MW, IR

HClO

Cl—O

∠O

ClO

1 .407

114 .3

Cl—O

∠O

ClO

1 .639

104 .1

structure of Free molecules in the gas phase

9-23

6679X_S09.indb 23

4/11/08 3:45:27 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

H—F (r

)

0 .9169

HFO

FOH (bent)

F—O

1 .442

O—H

0 .96

∠HOF

97 .2

H—I (r

)

1 .6090

HIO

IOH (bent)

I—O

1 .9941

O—H

0 .967

∠HOI

103 .9

HNO

bent

N—O

1 .212

N—H

1 .063

∠HNO

108 .6

HNO

s-trans

conformer

s-cis

conformer

—H

0 .958

—H

0 .98

N—O

1 .432

N—O

1 .39

N—O

1 .170

N—O

1 .19

∠O

110 .7

∠O

114

∠NO

102 .1

∠NO

104

HNO

planar

N—O

—H

∠O

1 .20

0 .96

113 .9

N—O

∠O

1 .21

115 .9

N—O

∠HO

1 .41

102 .2

HNSO

planar

N—S

1 .512

S—O

1 .451

N—H

1 .029

∠NSO

120 .4

∠HNS

115 .8

—N

1 .245

—N

1 .134

—H

1 .015

planar

∠NNN

171 .8

∠HNN

109 .2

HPO

P—O

1 .4843

P—H

1 .473

∠HPO

104 .57

H—H

)

0 .74144

O—H

)

0 .9575

∠HOH (θ

)

104 .51

MW, IR

O—O

1 .475

∠OOH

94 .8

dihedral angle 119 .8

H—S (r

)

1 .3356

∠HSH (θ

)

92 .12

MW, IR

O—H

∠O

dihedral angle

between the

S and

planes

0 .97

101 .3

106 .4

90 .9

S—O

∠O

∠H

dihedral angle

between the

and

planes

1 .574

123 .3

108 .5

88 .4

S—O

∠O

dihedral angle

between the

S and

planes

1 .422

108 .6

20 .8

S—S

2 .055

S—H

1 .327

∠SSH

91 .3

ED, MW

dihedral angle 90 .6

HfBr

Hf—Br

2 .450

HfCl

Hf—Cl

2 .316

HfF

Hf—F

1 .8596

HfF

Hf—F

1 .909

HfI

Hf—I

2 .662

HgBr

linear

Hg—Br

2 .384

HgCl

linear

Hg—Cl

2 .252

HgH

Hg—H (r

)

1 .7404

HgI

linear

Hg—I

2 .568

HoCl

Ho—Cl

2 .462

HoF

Ho—F

2 .007

HoO

Ho—O

1 .797

IBr

I—Br (r

)

2 .4691

ICl

I—Cl (r

)

2 .3210

I—F (r

)

1 .9098

I—F (av .)

1 .860

(I—F

) –

(I—F

)

0 .03

∠F

82 .1

ED, MW

I—O (r

)

1 .8676

I—I (r

)

2 .6663

InBr

In—Br (r

)

2 .5432

InCl

In—Cl (r

)

2 .4012

InCl

In—Cl

2 .291

InF

In—F (r

)

1 .9854

InH

In—H (r

)

1 .8376

9-24

structure of Free molecules in the gas phase

6679X_S09.indb 24

4/11/08 3:45:29 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

InI

In—I (r

)

2 .7537

IrF

Ir—F

1 .831

KBH

(BH

)K (C

)

B—H

(BH

)

1 .272

B—H

1 .233

K—B

2 .656

KBr

K—Br (r

)

2 .8208

KCl

K—Cl (r

)

2 .6667

K—F (r

)

2 .1716

K—H (r

)

2 .244

K—I (r

)

3 .0478

KOH

linear; large amplitude

bending mode

K—O

2 .212

O—H

0 .91

K—K (r

)

3 .9051

KrF

linear

Kr—F

1 .89

LaBr

La—Br (r

)

2 .65208

LaBr

La—Br

2 .742

LaCl

La—Cl (r

)

2 .49804

LaCl

La—Cl

2 .589

LaF

La—F (r

)

2 .02338

LaI

La—I (r

)

2 .87885

LaO

La—O (r

)

1 .82591

LiBH

(BH

)Li (C

)

B—H

)

1 .257

B—H

1 .218

Li—B

1 .939

LiBr

Li—Br (r

)

2 .1704

LiCl

Li—Cl (r

)

2 .0207

LiF

Li—F (r

)

1 .5639

LiH

Li—H (r

)

1 .5949

LiI

Li—I (r

)

2 .3919

LiO

Li—O (r

)

1 .68822

LiOH

linear

Li—O (r

)

1 .5776

O—H (r

)

0 .949

Li—Li (r

)

2 .6729

Li—Cl

2 .23

Cl—Cl

3 .61

∠ClLiCl

108

linear

Li—O

1 .606

LuBr

Lu—Br

2 .557

LuCl

Lu—Cl

2 .417

∠ClLuCl

112

LuI

Lu—I

2 .768

MgBr

Mg—Br (r

)

2 .34742

MgCl

Mg—Cl (r

)

2 .1964

MgCl

linear

Mg—Cl

2 .179

MgF

Mg—F (r

)

1 .7500

MgF

linear

Mg—F

1 .771

MgH

Mg—H (r

)

1 .7297

MgO

Mg—O (r

)

1 .749

MgOH

linear

Mg—O

1 .770

O—H

0 .912

Mg—Mg (r

)

3 .891

MnBr

linear

Mn—Br

2 .344

MnCl

linear

Mn—Cl

2 .202

MnF

linear

Mn—F

1 .811

[Mn—F (r

)]

1 .797

MnH

Mn—H (r

)

1 .7308

MnI

linear

Mn—I

2 .538

MoCl

Mo—Cl

2 .279

Mo—O

1 .658

∠ClMoCl

87 .2

MoF

Mo—F

1 .851

MoF

Mo—F

1 .821

NBr

N—Br (r

)

1 .79

NCl

N—Cl (r

)

1 .6107

NClH

N—H

1 .017

N—Cl

1 .748

MW, IR

∠HNCl

103 .7

∠HNH

107

NCl

N—Cl

1 .759

∠ClNCl

107 .1

structure of Free molecules in the gas phase

9-25

6679X_S09.indb 25

4/11/08 3:45:31 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

N—F (r

)

1 .3170

N—F

1 .3528

∠FNF

103 .18

N—H

1 .024

∠HNH

103 .3

N—N

1 .427

N—H

1 .005

dihedral angle

between NH

and NNO

planes

128 .2

∠HNH

115 .2

∠ONO

130 .1

N—H (r

)

1 .012

∠HNH (θ

)

106 .7

N····HCl (C

)

N—Cl

3 .136

N—H (r

)

1 .0362

LMR

bisector of HNH angle is

trans to OH bond

N—O

1 .453

N—H

1 .02

O—H

0 .962

∠HNO

103 .3

∠HNH

107

∠NOH

101 .4

N—O (r

)

1 .1506

NOCl

N—O

1 .14

N—Cl

1 .975

∠ONCl

113

NOF

N—O

1 .136

N—F

1 .512

∠FNO

110 .1

N—O

1 .193

∠ONO

134 .1

N—O

1 .202

N—Cl

1 .840

∠ONO

130 .6

N—O

1 .1798

N—F

1 .467

∠ONO

136

N—S (r

)

1 .4940

N—N (r

)

1 .0977

atom is closer to the C

axis, H

is farther from the

axis

N—N

∠HNH

dihedral angle

of internal

rotation

1 .449

106 .6 (ass .)

N—H

∠NNH

1 .021

112

∠NNH

106

ED, MW

N—N (r

)

1 .1284

N—O (r

)

1 .1841

MW, IR

—N

—O

∠O

1 .864

—O

1 .142

1 .202

—O

1 .217

105 .05

∠N

112 .72

∠N

117 .47

N N

N—N

1 .782

N—O

1 .190

∠ONO

135 .4

NaBH

(BH

)Na (C

)

B—H

(BH

)

1 .278

B—H

1 .238

Na—B

2 .308

NaBr

Na—Br (r

)

2 .5020

NaCl

Na—Cl (r

)

2 .3609

NaF

Na—F (r

)

1 .9260

NaH

Na—H (r

)

1 .8873

NaI

Na—I (r

)

2 .7115

NaO

Na—O (r

)

2 .05155

Na—Na (r

)

3 .0789

NbCl

Nb—Cl

2 .279

NbCl

Nb—Cl

2 .307

Nb—Cl

2 .276

NbO

Nb—O (r

)

1 .691

NdI

Nd—I

2 .879

NiBr

Ni—Br

2 .1963

NiBr

linear

Ni—Br

2 .201

NiCl

linear

Ni—Cl

2 .076

NiF

linear

Ni—F

1 .729

[Ni—F (r

)]

1 .715

NiH

Ni—H (r

)

1 .476

NiI

Ni—I

2 .348

NpF

Np—F

1 .982

O—F (r

)

1 .3579

LMR

O—F (r

)

1 .4053

∠FOF (θ

)

103 .07

O—H (r

)

0 .96966

O(SiH

)

Si—H

1 .486

Si—O

1 .634

∠SiOSi

144 .1

O—O (r

)

1 .2074

9-26

structure of Free molecules in the gas phase

6679X_S09.indb 26

4/11/08 3:45:33 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

O—O

1 .217

F—O

1 .575

∠OOF

109 .5

dihedral angle

of internal

rotation

87 .5

O—O (r

)

1 .2716

∠OOO (θ

)

117 .47

OsF

Os—F

1 .832

OsO

Os—O

1 .712

PBr

P—Br

2 .220

∠BrPBr

101 .0

PCl

P—Cl (r

)

2 .01461

PCl

P—Cl

2 .039

∠ClPCl

100 .27

PCl

P—Cl

2 .124

P—Cl

2 .020

P—F (r

)

1 .5896

P—F

1 .570

∠FPF

97 .8

ED, MW

P—F

1 .534

P—F

1 .577

P—H (r

)

1 .4223

LMR

P—H

1 .418

∠HPH

91 .70

P—H

1 .4200

∠HPH

93 .345

N—P (r

)

1 .49087

O—P (r

)

1 .4759

POCl

P—O

1 .449

P—Cl

1 .993

∠ClPCl

103 .3

POF

P—O

1 .436

P—F

1 .524

∠FPF

101 .3

ED, MW

P—P (r

)

1 .8931

trans conformer

P—F

1 .587

P—P

2 .281

∠FPF

99 .1

∠PPF

95 .4

P—P

2 .21

P—O

1 .638

∠POP

126 .4

PbBr

bent

Pb—Br (r

)

2 .598

PbCl

bent

Pb—Cl (r

)

2 .444

PbCl

Pb—Cl

2 .369

PbF

Pb—F (r

)

2 .0575

PbF

bent

Pb—F (r

)

2 .041

PbH

Pb—H (r

)

1 .839

PbI

bent

Pb—I (r

)

2 .807

PbO

Pb—O (r

)

1 .9218

PbS

Pb—S (r

)

2 .2869

PbSe

Pb—Se (r

)

2 .4022

PbTe

Pb—Te (r

)

2 .5950

PrCl

Pr—Cl

2 .554

PrF

Pr—F

2 .091

PrI

Pr—I

2 .901

∠IPrI

113

PtC

Pt—C (r

)

1 .6767

PtH

Pt—H (r

)

1 .52852

PtN

Pt—N (r

)

1 .682

PtO

Pt—O (r

)

1 .7273

PtS

Pt—S (r

)

2 .03983

PtSi

Pt—Si (r

)

2 .0612

PuF

Pu—F

1 .972

RbBr

Rb—Br (r

)

2 .9447

RbCl

Rb—Cl (r

)

2 .7869

RbF

Rb—F (r

)

2 .2703

RbH

Rb—H (r

)

2 .367

RbI

Rb—I (r

)

3 .1768

RbO

Rb—O (r

)

2 .25420

RbOH

linear; large amplitude

bending mode

Rb—O

2 .301

O—H

0 .957

ReClO

Re—O

1 .702

Re—Cl

2 .229

∠ClReO

109 .4

structure of Free molecules in the gas phase

9-27

6679X_S09.indb 27

4/11/08 3:45:34 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

ReClO

Re—O

1 .663

Re—Cl

2 .270

∠ClReO

105 .5

ReCl

Re—Cl

2 .238

Re—Cl

2 .263

ReF

Re—F

1 .832

ReF

pseudorotation

Re—F

1 .835

RhB

Rh—B

1 .691

RhC

Rh—C

1 .614

RhS

Rh—S

2 .059

RuO

Ru—O

1 .706

SCl

S—Cl

2 .006

∠ClSCl

103 .0

S—F (r

)

1 .6006

S—F

1 .5921

∠FSF

98 .20

S—F

1 .561

S—H (r

)

1 .34066

S—O (r

)

1 .4811

SOCl

S—O

1 .44

S—Cl

2 .072

∠ClSCl

97 .2

∠OSCl

108 .0

SOF

S—O

1 .420

S—F

1 .583

∠FSF

92 .2

∠OSF

106 .2

SOF

S F

S—O

1 .403

S—F

1 .575

S—F

1 .552

∠OSF

90 .7

∠OSF

124 .9

∠F

89 .6

∠F

110 .2

S—O (r

)

1 .4308

∠OSO (θ

)

119 .329

S—Cl

2 .011

S—O

1 .404

∠ClSCl

100 .0

∠OSO

123 .5

S—F

1 .530

S—O

1 .397

∠FSF

∠OSO

123

S—O

1 .4198

S(SiH

)

Si—S

2 .136

Si—H

1 .494

∠SiSSi

97 .4

S—S (r

)

1 .8892

S—Br

2 .24

S—S

1 .98

∠SSBr

105

dihedral angle

of internal

rotation

83 .5

S—Cl

2 .057

S—S

1 .931

∠SSCl

108 .2

dihedral angle

of internal

rotation

84 .1

planar cis form

S—S

2 .025

S—O

1 .458

∠OSS

112 .8

S—S

2 .07

∠SSS

105

)

SbBr

Sb—Br

2 .490

∠BrSbBr

98 .2

SbCl

Sb—Cl

2 .334

∠ClSbCl

97 .1

SbCl

Sb—Cl

2 .277

Sb—Cl

2 .338

SbF

Sb—F (r

)

1 .918

SbF

Sb—F

1 .880

∠FSbF

94 .9

SbH

Sb—H

1 .723

SbH

Sb—H

1 .704

∠HSbH

91 .6

SbI

Sb—I

2 .721

∠ISbI

99 .0

SbO

Sb—O (r

)

1 .826

SbP

Sb—P (r

)

2 .20544

ScCl

Sc—Cl

2 .291

ScF

Sc—F (r

)

1 .788

ScF

Sc—F

1 .847

SeF

Se—F

1 .742

SeF

Se—F

1 .69

SeH

Se—H (r

)

1 .48

SeO

Se—O (r

)

1 .6393

9-28

structure of Free molecules in the gas phase

6679X_S09.indb 28

4/11/08 3:45:36 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

SeOF

Se—O

1 .576

Se—F

1 .730

∠OSeF

104 .82

∠FSeF

92 .22

SeO

Se—O (r

)

1 .6076

∠OSeO (θ

)

113 .83

SeO

Se—O

1 .69

Se—Se (r

)

2 .1660

six-membered ring with

chair conformation

Se—Se

2 .34

∠SeSeSe

102

SiBrF

Si—F

1 .559

Si—Br

2 .156

∠FSiBr

108 .5

SiBrH

Si—Br

2 .210

Si—H

1 .486

∠HSiBr

107 .8

SiCl

Si—Cl (r

)

2 .058

SiClH

Si—Cl

2 .049

Si—H

1 .486

∠HSiCl

107 .9

SiCl

Si—Cl

2 .019

SiF

Si—F

1 .6008

SiFH

Si—F

1 .593

Si—H

1 .486

∠HSiH

110 .63

MW, IR

SiF

Si—F (r

)

1 .590

∠FSiF (θ

)

100 .8

SiF

Si—H ((r

)

1 .4468

Si—F (r

)

1 .5624

∠HSiF (θ

)

110 .64

SiF

Si—F

1 .553

SiH

Si—H (r

)

1 .5201

SiH

Si—I

2 .437

Si—H

1 .486

∠HSH

107 .8

SiH

Si—H

1 .4798

SiN

Si—N (r

)

1 .572

SiO

Si—O (r

)

1 .5097

SiS

Si—S (r

)

1 .9293

SiSe

Si—Se (r

)

2 .0583

Si—Si (r

)

2 .246

Si—Si

2 .32

Si—Cl

2 .009

∠ClSiCl

109 .7

Si—Si

2 .317

Si—F

1 .564

∠FSiF

108 .6

Si—Si

2 .331

Si—H

1 .492

∠SiSiH

110 .3

∠HSiH

108 .6

SnBr

Sn—Br (r

)

2 .501

∠BrSnBr

100 .0

SnCl

Sn—Cl (r

)

2 .361

SnCl

Sn—Cl (r

)

2 .335

∠ClSnCl

99 .1

SnCl

Sn—Cl

2 .281

SnF

Sn—F (r

)

1 .944

SnH

Sn—H (r

)

1 .7815

SnH

Sn—H

1 .711

R, IR

SnI

Sn—I (r

)

2 .688

SnO

Sn—O (r

)

1 .8325

MW,UV

SnS

Sn—S (r

)

2 .2090

SnSe

Sn—Se (r

)

2 .3256

SnTe

Sn—Te (r

)

2 .5228

SrBr

Sr—Br (r

)

2 .7352

SrBr

quasilinear

Sr—Br

2 .783

SrCl

Sr—Cl

2 .630

∠ClSrCl

155

SrF

Sr—F (r

)

2 .0754

SrH

Sr—H (r

)

2 .1456

SrI

Sr—I (r

)

2 .9436

SrI

linear

Sr—I

3 .01

SrO

Sr—O (r

)

1 .9198

SrOH

Sr—O

2 .111

O—H

0 .922

SrS

Sr—S (r

)

2 .4405

TaBr

Ta—Br

2 .412

Ta—Br

2 .473

TaCl

Ta—Cl

2 .268

Ta—Cl

2 .315

TaO

Ta—O (r

)

1 .6875

TbCl

Tb—Cl

2 .476

TeF

Te—F

1 .815

TeH

Te—H

1 .74

TeO

Te—O (r

)

1 .825

Te—Te (r

)

2 .5574

ThCl

Th—Cl

2 .567

structure of Free molecules in the gas phase

9-29

6679X_S09.indb 29

4/11/08 3:45:37 PM

Formula

Structure

Bond distances in Å and angles in degrees

Method

ThF

Th—F

2 .124

ThO

Th—O (r

)

1 .84032

TiBr

Ti—Br

2 .339

TiCl

Ti—Cl

2 .208

TiCl

Ti—Cl

2 .170

TiF

Ti—F

1 .8342

TiF

Ti—F

1 .756

TiI

Ti—I

2 .568

TiI

Ti—I

2 .546

TiO

Ti—O (r

)

1 .620

TiS

Ti—S (r

)

2 .0825

TlBr

Tl—Br (r

)

2 .6182

TlCl

Tl—Cl (r

)

2 .4848

TlF

Tl—F (r

)

2 .0844

TlH

Tl—H (r

)

1 .870

TlI

Tl—I (r

)

2 .8137

UCl

U—Cl

2 .506

UCl

U—F

2 .46

U—F

2 .059

U—F

2 .000

U—I

2 .88

VCl

V—O

1 .570

V—Cl

2 .142

∠ClVCl

111 .3

ED, MW

VBr

(Jahn-Teller effect)

V—Br

2 .276

VCl

(Jahn-Teller effect)

V—Cl

2 .138

V—F

1 .751

V—F

1 .709

V—F

1 .736

VMo

V—Mo

1 .876

V—O (r

)

1 .5893

WClF

W—F (av .)

1 .836

W—Cl

2 .251

∠F

88 .7

WCl

W—Cl

2 .243

W—Cl

2 .293

WCl

W—Cl

2 .290

W—O

1 .666

W—F

1 .847

∠FWF

86 .2

W—F

1 .833

XeF

linear

Xe—F

1 .977

XeF

Xe—F

1 .94

XeF

Xe—F

1 .890

XeO

Xe—O

1 .736

YCl

Y—Cl

2 .385

YCl

Y—Cl

2 .437

Y—F (r

)

1 .9257

Y—I

2 .817

Y—O (r

)

1 .790

YbBr

Yb—Br (r

)

2 .6454

YbH

Yb—H (r

)

2 .0526

ZnBr

linear

Zn—Br

2 .204

ZnCl

linear

Zn—Cl

2 .072

ZnF

Zn—F (r

)

1 .7677

ZnF

linear

Zn—F

1 .742

[Zn—F (r

)]

1 .729

ZnH

Zn—H (r

)

1 .5949

ZnI

linear

Zn—I

2 .401

ZrBr

Zr—Br

2 .465

ZrCl

Zr—Cl

2 .328

ZrF

Zr—F

1 .902

ZrI

Zr—I

2 .660

ZrO

Zr—O (r

)

1 .7116

9-30

structure of Free molecules in the gas phase

6679X_S09.indb 30

4/11/08 3:45:38 PM

part 2. molecules containing carbon

Compound

Structure

Bond distances in Å and angles in degrees

Method

Acetaldehyde

—O

1 .210

—C

1 .515

ED, MW

—H

1 .128

—H

1 .107

∠C

124 .1

∠C

115 .3

∠HC

109 .8

Acetamide

CONH

C—O

1 .220

C—N

1 .380

C—C

1 .519

N—H

1 .022

C—H

1 .124

∠CCN

115 .1

∠NCO

122 .0

Acetic acid

C—C

1 .520

C—O

1 .214

C—O

1 .364

C—H

1 .10

∠CCO

126 .6

∠CCO

110 .6

Acetone

(CH

)

C—C

1 .520

C—O

1 .213

C—H

1 .103

ED, MW

Symmetry axis of each CH

tilted 2° from the C—C bond

∠CCC

116 .0

∠HCH

108 .5

Acetonitrile

CN (C

)

C—N

1 .159

C—C

1 .468

C—H

1 .107

ED, MW

∠CCH

109 .7

Acetonitrile-N-oxide

CNO (C

)

C—C

1 .442

C—N

1 .169

N—O

1 .217

Acetyl chloride

COCl

C—C

1 .506

C—O

1 .187

C—H

1 .105

ED, MW

C—Cl

1 .798

∠HCH

108 .6

∠OCCl

121 .2

∠CCCl

111 .6

Acetylene

HC≡CH

C—C (r

)

1 .203

C—H (r

)

1 .060

Acrolein

(planar s-trans form)

—C

1 .345

—C

1 .484

—O

1 .217

ED, MW

—H

1 .10

—H

1 .13

∠HC

114

∠CaCbCc

120 .3

∠C

123 .3

Other CCH

(av .)

122

Acrylonitrile

—C

1 .343

—C

1 .438

—N

1 .167

ED, MW

—H

1 .114

∠C

178

∠C

121 .7

∠HCC

120

Allene

=C=CH

C—C

1 .3084

C—H

1 .087

∠HCH

118 .2

Aniline

C—C

1 .392

C—N

1 .431

N—H

0 .998

∠HNH

113 .9

dihedral angle

between NH

plane and N—

C bond

140 .6

Azetidine

C—N

1 .482

C—C

1 .553

C—H

1 .107

N—H

1 .03

∠CCC

86 .9

∠CCN

85 .8

∠CNC

92 .2

dihedral angle

between CCC

and CNC

planes

147

Benzamide

—C

ONH

C—C (ring)

1 .401

C (ring)—C

1 .511

—O

1 .225

C—H

1 .112

C—N

1 .380

∠CCN

117 .8

∠CCC (ring)

120(ass .) ∠CCO

121 .2

Benzene

C—C

1 .399

C—H

1 .101

ED, IR

p-Benzoquinone

—O

1 .225

—C

1 .481

—C

1 .344

∠C

118 .1

structure of Free molecules in the gas phase

9-31

6679X_S09.indb 31

4/11/08 3:45:41 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Bicyclo[1 .1 .0]butane

—C

1 .497

—C

1 .498

—H

1 .071

—H

1 .093

—H

1 .093

∠H

115 .6

∠C

130 .4

∠C

128 .4

∠C

60 .0

dihedral angle

between the

two C

planes

121 .7

Bicyclo[2 .2 .1]heptane

See preceeding structure

—C

1 .54

—C

1 .56

—C

1 .56

C—C (av .)

1 .549

∠C

93 .1

dihedral angle

between the

two C

planes

113 .1

Bicyclo[2 .2 .0]hexa-2,5-

diene

—C

1 .345

—C

1 .574

—C

1 .524

dihedral angle

between the

two C

planes

117 .3

Bicyclo[2 .2 .2]octane

)

—C

1 .54

—C

1 .55

C—C (av .)

1 .542

large-amplitude torsional

motion about D

symmetry

axis

∠C

109 .7

Bicyclo[1 .1 .1]pentane

C—C

1 .557

∠CCC

74 .2

Bicyclo[2 .1 .0]pentane

—C

1 .536

—C

1 .565

—C

1 .507

—C

1 .528

dihedral angle

between the

and

planes

112 .7

Biphenyl

C—C (intra-

ring)

1 .396

C—C (inter-

ring)

1 .49

torsional

dihedral angle

≈40

4,4´-Bipyridyl

C—C (inter-

ring)

1 .465

C—C (intra-

ring)

1 .375

C—N (intra-

ring)

1 .375

torsional

dihedral angle

between the

two rings

≈37

Bis(cyclopentadienyl)

beryllium

)

Be (C

)

Be—(cyclopen-

tadienyl plane)

1 .470,

1 .92

C—C

1 .423

Bis(cyclopentadienyl) iron (C

)

Fe (D

)

Fe—C

2 .064

C—C

1 .440

C—H

1 .104

Bis(cyclopentadienyl) lead (C

)

Pb (D

)

Pb—C

2 .79

C—C

1 .430

dihedral angle

between the

two C

planes

40~50

(The two

rings are

not

parallel)

Bis(cyclopentadienyl)

manganese

)

Mn (D

)

Mn—C

2 .383

C—C

1 .429

Bis(cyclopentadienyl)

nickel

)

Ni (D

)

Ni—C

2 .196

C—C

1 .430

Bis(cyclopentadienyl)

ruthenium

)

Ru (D

)

Ru—C

2 .196

C—C

1 .439

Bis(cyclopentadienyl) tin

)

Sn (D

)

Sn—C

2 .71

C—C

1 .431

C—H

1 .14

Borane carbonyl

CO (C

)

C—O

1 .131

B—C

1 .540

B—H

1 .194

∠BCO

180

∠HBH

113 .9

9-32

structure of Free molecules in the gas phase

6679X_S09.indb 32

4/11/08 3:45:44 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Bromobenzene

—C

1 .42

—C

1 .375

—C

1 .401

C—Br

1 .85

C—H

1 .072

∠C

117 .4

Bromochloroacetylene

ClC≡CBr

C—Cl

1 .636

C—Br

1 .784

C—C

1 .206

Bromoiodoacetylene

IC≡CBr

C—I

1 .972

C—Br

1 .795

C—C

1 .206

Bromomethane

C—Br (r

)

1 .933

C—H (r

)

1 .086

∠HCH (θ

)

111 .2

MW, IR

Bromomethyl

Br (planar)

C—Br

1 .848

C—H

1 .084

∠HCH (ass .) 124 .5 MW

Bromomethylene

CHBr (bent)

C—Br

1 .857

C—H

1 .110

∠HCH

101 .0

Bromomethylmercury

HgBr (C

)

C—Hg

2 .07

Hg—Br

2 .406

1,3-Butadiene

H C

)

—C

1 .349

—C

1 .467

C—H (av .)

1 .108

∠CCC

124 .4

∠C

120 .9

1,3-Butadiyne

≡C

(linear)

—C

1 .218

—C

1 .384

C—H

1 .09

Butane

C—C

1 .531

C—H

1 .117

∠CCC

113 .8

∠CCH

111 .0

dihedral angle

for the gauche

conformer

2,3-Butanedione

COCOCH

C—O

1 .215

C—C (av .)

1 .524

C—H

1 .108

trans conformer

∠CCC

116 .2

∠CCO

119 .5

2-Butanone

C—C (av .)

1 .518

—O

1 .219

C—H (av .)

1 .102

trans conformer

∠C

113 .5

∠C

121 .9

∠C

121 .9

1,2,3-Butatriene

)

—C

1 .32

—C

1 .28

C—H

1 .08

cis-2-Butene

H=C

—C

1 .506

—C

1 .346

∠C

125 .4

trans-2-Butene

H=C

—C

1 .508

—C

1 .347

∠C

123 .8

1-Buten-3-yne

—C

1 .344

—C

1 .434

—C

1 .215

ED, MW

—H

1 .11

—H

1 .09

∠C

123 .1

∠C

178

∠H

119

∠H

122

∠H

122

∠C

182

tert-Butyl chloride

(CH

)

CCl

C—C

1 .528

C—Cl

1 .828

C—H

1 .102

ED, MW

∠CCCl

107 .3

∠CCH

110 .8

∠CCC

111 .6

2-Butyne

—C

≡C

—C

1 .214

—C

1 .468

C—H

1 .116

∠C

110 .7

Carbon dimer

C—C (r

)

1 .2425

Carbon trimer

(linear)

C—C

1 .277

Carbon dioxide

(linear)

C—O (r

)

1 .1600

Carbon disulfide

(linear)

C—S (r

)

1 .5526

Carbon monobromide

CBr

C—Br

1 .8209

Carbon monoselenide

CSe

C—Se (r

)

1 .67609

Carbon monosulfide

C—S (r

)

1 .5349

Carbon monoxide

C—O (r

)

1 .1283

Carbon oxyselenide

OCSe (linear)

C—O

1 .159

C—Se

1 .709

Carbon oxysulfide

OCS (linear)

C—O (r

)

1 .1578

C—S (r

)

1 .5601

Carbon phosphide

C—P (r

)

1 .562

Carbon sulfide selenide

SCSe (linear)

C—S

1 .553

C—Se

1 .693

Carbon sulfide telluride

SCTe (linear)

C—S

1 .557

C—Te

1 .904

Carbon suboxide

OCCCO (linear)

C—C

1 .289

C—O

1 .163

structure of Free molecules in the gas phase

9-33

6679X_S09.indb 33

4/11/08 3:45:47 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Carbonyl bromide

COBr

C—O

1 .178

C—Br

1 .923

∠BrCBr

112 .3

ED, MW

Carbonyl chloride

COCl

C—O

1 .179

C—Cl

1 .742

∠ClCCl

111 .8

ED, MW

Carbonyl chloride fluoride COClF

C—O

1 .173

C—F

1 .334

C—Cl

1 .725

ED, MW

∠ClCO

127 .5

∠FCCl

108 .8

Carbonyl dicyanide

CO(CN)

C—O

1 .209

C—C

1 .466

C—N

1 .153

ED, MW

∠CCC

115

∠CCN

180

Carbonyl fluoride

COF

C—O

1 .172

C—F

1 .3157

∠FCF

107 .71 ED, MW

Chloroacetylene

HC≡CCl

C—Cl

1 .6368

C—C

1 .2033

C—H

1 .0550 MW

Chlorobenzene

C—C

1 .400

C—Cl

1 .737

C—H

1 .083

Chlorocyanoacetylene

ClC≡C—CN

C—Cl

1 .624

C—N

1 .160

C—C

1 .205

C—CN

1 .362

Chloroethane

C—C

1 .528

C—Cl

1 .802

C—H

1 .103

ED, MW

∠CCCl

110 .7

∠H

109 .8

∠H

109 .2

∠C

110 .6

—H

= C

—

(ass .)

2-Chloroethanol

ClCH

C—O

1 .413

C—C

1 .519

C—Cl

1 .801

(gauche)

O—H

1 .033 C—H

1 .093

∠CCCl

110 .7

∠CCO 113 .8

dihedral

angle of

internal

rotation

62 .4

Chloroiodoacetylene

ClC≡CI

C—Cl

1 .63

C—I

1 .99

C—C

1 .209

(ass)

Chloromethane

C—Cl

1 .785

C—H

1 .090

∠HCH

110 .8

MW, IR

Chloromethylidyne

CCl

C—Cl

1 .6512

Chloromethylmercury

HgCl (C

)

C—Hg

2 .06

Hg—Cl

2 .282

trans-1-Chloropropene

CH=CHCl

C—Cl

1 .728

∠CCCl

121 .9

3-Chloropropene

ClCH=CH

cis conformer

C—Cl

1 .811

∠CCCl

115 .2

skew conformer

C—Cl

1 .809

∠CCCl

109 .6

dihedral

angle of

internal

rotation

122 .4

Chlorotrifluoromethane

CClF

)

C—Cl

1 .752

C—F

1 .325

∠FCF

108 .6

ED, MW

Chromium carbonyl

Cr (CO)

Cr—C

1 .92

C—O

1 .16

∠CrCO

180

Cobalt cyanide

CoC≡N

Co—C

1 .883

C—N

1 .131

Copper cyanide

CuC≡N

Cu—C

1 .832

C—N

1 .158

Cyanamide

—C

1 .346

C—N

1 .160

N—H

1 .00

∠HNH

114

dihedral angle

between NH

plane and N—

C bond

142

Cyanide

C—N (r

)

1 .1718

Cyanoacetylene

≡C

—C

1 .205

—C

1 .378

C—H

1 .058

—N

1 .159

Cyanocyclopropane

C—C (ring)

1 .513

C— C

1 .472

—N

1 .157

C—H

1 .107

∠C

119 .6

∠HCH

114 .6

Cyanogen

N≡C—C≡N (linear)

C—N

1 .163

C—C

1 .393

Cyanogen azide

N≡C—N=N≡N

C—N

1 .312

N=N

1 .252

N≡N

1 .133

(planar)

C≡N

1 .164

∠CNN

120 .2

∠NCN

176 .0

Cyanogen bromide

BrCN (linear)

C—N (r

)

1 .157

C—Br (r

)

1 .790

Cyanogen chloride

ClCN (linear)

C—Cl (r

)

1 .629

C—N (r

)

1 .160

Cyanogen fluoride

FCN (linear)

C—F

1 .262

C—N

1 .159

Cyanogen iodide

ICN (linear)

C—I

1 .995

C—N

1 .159

1-Cyano-2-propyne

≡C

≡N

—C

1 .207

(ass .)

—C

(ass .)

1 .465

—C

1 .454

—N

1 .159

(ass .)

—H(ass .)

1 .057

—H(ass .) 1 .090

∠C

113 .4

∠HC

109 .4

(ass .)

∠C

111 .3

9-34

structure of Free molecules in the gas phase

6679X_S09.indb 34

4/11/08 3:45:48 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Cyclobutane

(CH

)

C—C

1 .555

C—H

1 .113

dihedral angle

between the

two CCC planes

145

Cyclobutanone

—C

1 .527

—C

1 .556

∠C

93 .1

∠C

88 .0

Cyclobutene

—C

1 .566

—C

1 .342

—C

1 .517 MW

—H

1 .094

—H

1 .083

∠C

94 .2

∠C

133 .5

∠HC

109 .2

∠C

114 .5

∠C

85 .8

dihedral

angle

between

plane

and

—C

bond

135 .8

2,4,6-Cycloheptatrien-1-

one

)

—C

1 .45

—C

1 .36

—C

1 .46

—C

1 .34

—O

1 .23

∠C

122

∠C

133

∠C

126

∠C

130

Cyclohexane

(chair form)

C—C

1 .536

C—H

1 .119

∠CCC

111 .3

Cyclohexene

half-chair form (C

)

—C

1 .334

—C

1 .50

—C

1 .52

—C

1 .54

∠C

123 .4

∠C

112 .0

∠C

110 .9

Cyclooctatetraene

tub form (D

)

—C

1 .476

—C

1 .340

—C

1 .340

C—H

1 .100

∠C

126 .1

∠C

126 .1

dihedral angle

between

and

planes

136 .9

1,3-Cyclopentadiene

—C

1 .509

—C

1 .342

—C

1 .469

∠C

109 .3

∠C

109 .4

∠C

102 .8

Cyclopentadienylindium

C—In

2 .621

C—C

1 .426

)

Cyclopentane

(CH

)

C—C

1 .546

C—H

1 .114

∠CCH

111 .7

Cyclopentene

H C

—C

1 .546

—C

1 .519

—C

1 .342

∠C

103 .0

∠C

110 .0

∠C

104 .0

dihedral angle

between

and

planes

151 .2

Cyclopropane

(CH

)

C—C

1 .512

C—H

1 .083

∠HCH

114 .0

structure of Free molecules in the gas phase

9-35

6679X_S09.indb 35

4/11/08 3:45:52 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Cyclopropanone

—C

1 .475

—C

1 .575

—O

1 .191

C—H

1 .086

∠C

57 .7

∠HC

114

dihedral angle

between CH

plane

and C

—C

bond

151

Cyclopropene

—C

1 .505

—C

1 .293

—H

1 .085

—H

1 .072

∠C

150

∠HC

114 .3

Cyclopropenone

—C

)

1 .423

—C

)

1 .349

—O (r

)

1 .212

C—H (r

)

1 .079

∠HC

(θ

)

144 .3

(θ

)

56 .6

Decalin

C—C (av .)

1 .530

C—H (av .)

1 .113

∠CCC (av .) 111 .4 ED

Diazirine

C—N

1 .482

N—N

1 .228

C—H

1 .09

∠HCH

117

Diazoacetonitrile

—C

1 .424

—N

1 .165

—N

1 .280

—N

1 .132

C—H

1 .082

∠C

117

∠C

119 .5

Diazomethane

C—N

1 .32

N—N

1 .12

C—H

1 .075

MW, IR

∠HCH

126 .0

1,2-Dibromoethane

BrCH

C—C

1 .506

C—Br

1 .950

C—H

1 .108

∠CCBr

109 .5

∠CCH

110

Dibromomethane

C—Br

1 .924

C—H

1 .08

∠HCBr

109

∠BrCBr

113 .2

2,2’-Dichlorobiphenyl

Cl—C

C—C (rings)

1 .398

C—C (inter-

ring)

1 .495

C—H

1 .10

C—Cl

1 .732

∠CCCl

121 .4

∠CCH

126

dihedral angle

between the

two rings

(defined as 0 for

cis conformer)

trans-1,4-

Dichlorocyclohexane

equatorial:

axial:

C—C

1 .530

C—Cl

1 .810

C—H

1 .102

∠CCC

111 .5

∠CCCl

108 .6

∠HCCl

111 .5

∠CCCl

110 .6

∠HCCl

107 .6

1,1-Dichloroethane

CHCl

C—C

1 .540

C—Cl

1 .766

∠ClCCl

112 .0

∠CCCl

111 .0

1,2-Dichloroethane

ClCH

C—C

1 .531

C—Cl

1 .790

C—H

1 .11

∠CCCl

109 .0

∠CCH

113

1,1-Dichloroethene

=CCl

)

C—C

1 .32 (ass .) C—Cl

1 .73

∠ClCC

123

cis-1,2-Dichloroethene

CHCl=CHCl

C—C

1 .354

C—Cl

1 .718

∠ClCC

123 .8

Dichloromethane

C—Cl (r

)

1 .765

C—H (r

)

1 .087

MW, IR

∠ClCCl (θ

)

112 .0

∠HCH (θ

)

111 .5

9-36

structure of Free molecules in the gas phase

6679X_S09.indb 36

4/11/08 3:46:02 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

1,2-Dicyanocyclobutene

a´

b´

c´

—C

a’

1 .361

—C

1 .515

—C

b’

1 .567

—C

1 .420

—N

1 .157

—H

1 .088

∠C

a’

93 .9

∠C

b’

86 .1

∠C

178 .2

∠C

133 .3

∠C

114 .7

∠C

a’

115 .8

Difluorocyanamide

—C≡N

C—N

1 .158

C—N

1 .386

—F

1 .399

∠N

174

∠CN

105 .4

∠FN

102 .8

Difluorocyclopropenone

—C

1 .453

—C

1 .324

—O

1 .192

C—F

1 .314

∠FC

145 .7

Difluorodimethylsilane

(CH

)

SiF

C—Si

1 .844

Si—F

1 .585

C—H (ass .) 1 .093

∠CSiC

115 .2

∠FSiF

106 .1

∠SiCH (ass .) 110 .8

1,1-Difluoroethane

CHF

C—C

1 .498

C—F

1 .364

C—H (av .)

1 .081

∠CCF

110 .7

∠CCH (av .)

111 .0

dihedral

angle

between

CCF planes

118 .9

1,2-Difluoroethane

FCH

C—C

1 .503

C—F

1 .389

C—H

1 .103

∠CCF

110 .3

∠CCH

111

dihedral

angle of

internal

rotation

109

1,1-Difluoroethene

=CF

C—C

1 .340

C—F

1 .315

C—H

1 .091

ED, MW

∠CCF

124 .7

∠CCH

119 .0

cis-1,2-Difluoroethene

CHF=CHF

C—C

1 .33

C—F

1 .342

C—H

1 .099

ED, MW

∠CCF

122 .0

∠CCH

124 .1

Difluoromethane

C—F

1 .357

C—H

1 .093

∠FCF

108 .3

∠HCH

113 .7

Dimethoxymethane

—O

1 .432

—O

1 .382

C—H (av .)

1 .108

∠COC

114 .6

∠OCO

114 .3

∠OCH

110 .3

Dimethylamine

(CH)

C—N

1 .455

N—H

1 .00

C—H

1 .106

∠CNC

111 .8

∠CNH

107

∠NCH

112

∠HCH

107

Dimethylberyllium

(CH

)

Be (CBeC linear)

C—Be

1 .698

C—H

1 .127

∠BeCH

113 .9

Dimethyl cadmium

(CH

)

C—Cd

2 .112

∠HCH

108 .4

Dimethyl carbonate

)

—O

1 .209

—O

1 .34

—O

1 .42

∠O

107

∠C

114 .5

Dimethylcyanamide

)

—C

≡N

—N

1 .161

—N

1 .463

—N

1 .338

trans-Dimethyldiazene

N=NCH

C—N

1 .482

N—N

1 .247

∠CNN

112 .3

∠C

115 .5

∠C

116 .0

1,2-Dimethyldiborane

B—B

1 .799

B—C

1 .580

B—H

(cis)

1 .358

B—H

(trans) 1 .365

B—H

1 .24

∠BBC (cis)

122 .6

∠BBC (trans) 121 .8

Dimethyl diselenide

(CH

)

C—Se

1 .95

Se—Se

2 .326

C—H

1 .13

∠CSeSe

98 .9

∠HCSe

108

CSeSeC

dihedral

angle

Dimethyl disulfide

(CH

)

C—S

1 .816

S—S

2 .029

C—H

1 .105

∠SSC

103 .2

∠SCH

111 .3

CSSC

dihedral

angle

structure of Free molecules in the gas phase

9-37

6679X_S09.indb 37

4/11/08 3:46:05 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

S,S´-Dimethyl

dithiocarbonate

syn-syn conformer

—S

1 .802

—S

1 .777

—O

1 .206

∠OCS

124 .9

∠CSC

99 .3

Dimethyl ether

(CH

)

C—O

1 .416

C—H

1 .121

∠COC

112

∠HCH

108

N,N’-Dimethylhydrazine

NH—NHCH

C—N

1 .46

N—N

1 .42

N—H

1 .03

C—H

1 .12

∠NNC

112

CNNC

dihedral

angle

Dimethyl mercury

(CH

)

C—Hg

2 .083

C—H

1 .160

(ass .)

Hg···H

2 .71

Dimethylphosphine

(CH

)

C—P

1 .848

P—H

1 .419

∠CPC

99 .7

∠CPH

97 .0

2,2-Dimethylpropanenitrile (C

)

—C

≡N

—C

1 .495

—C

1 .536

—N

1 .159

∠C

110 .5

Dimethyl selenide

(CH

)

C—Se

1 .943

C—H

1 .093

∠CSeC

96 .2

∠SeCH

108 .7

∠HCH

110 .3

Dimethyl silane

(CH

)

SiH

C—Si

1 .868

C—H

1 .089

Si—H

1 .482

∠CSiC

110 .9

∠CSiH

109 .5

∠SiCH

110 .9

∠HSiH

107 .8

Dimethyl sulfide

(CH

)

C—S

1 .802

C—H

1 .090

ED, MW

∠CSC

98 .80

∠HCH

109 .3

Dimethyl sulfone

(CH

)

C—S

1 .771

S—O

1 .435

C—H

1 .114

∠CSC

102

∠OSO

121

Dimethyl sulfoxide

(CH

)

C—S

1 .799

S—O

1 .485

C—H

1 .081

∠CSC

96 .6

∠CSO

106 .7

∠HCH

110 .3

dihedral angle

between SCC

plane and S—O

bond

115 .5

Dimethyl zinc

(CH

)

C—Zn

1 .929

∠HCH

107 .7

1,4-Dioxane

chair form

C—C

1 .523

C—O

1 .423

C—H

1 .112

∠CCO

109 .2

∠COC

112 .45

Ethane

C—C

1 .5351

C—H

1 .0940

∠CCH

111 .17 MW

staggered conformation

C—C (r

)

1 .522

1,2-Ethanediamine

NCH

C—C

1 .545

C—N

1 .469

C—H

1 .11

gauche conformer

∠CCN

110 .2

dihedral angle

between NCC

and CCN

planes

Ethanethiol

—C

—SH

—C

1 .530

—S

1 .829

S—H

1 .350

—H

1 .090

—H

1 .093

∠C

96 .4

∠C

108 .3

∠C

109 .6

∠C

109 .7

Ethanol

C—C

1 .512

C—O

1 .431

O—H

0 .971

staggered conformation

—H

1 .10

—H

1 .09

∠COH

105

∠CCO

107 .8

∠C

111

∠C

110

Ethylene

=CH

C—C (r

)

1 .329

C—H (r

)

1 .082

∠HCH (θ

)

117 .2

MW, IR

Ethyleneimine

C—C

1 .481

N—C

1 .475

C—H

1 .084

N—H

1 .016

∠CNC

60 .3

∠H

109 .3

∠H

115 .7

∠H

117 .8

∠H

118 .3

∠H

119 .3

∠H

114 .3

Ethyl methyl ether

OCH

C—C

1 .520

C—O (av .)

1 .418

C—H (av .)

1 .118

∠COC

111 .9

∠OCC

109 .4

∠HCH

109 .0

9-38

structure of Free molecules in the gas phase

6679X_S09.indb 38

4/11/08 3:46:07 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Ethyl methyl sulfide

SCH

C—C

1 .536

C—S (av .)

1 .813

C—H

1 .111

gauche conformer

∠CSC

∠SCC

114 .0

∠HCH

110

Fluoroketene

HFC=C=O

C—C

1 .317

C—O

1 .167

C—F

1 .360

C—H

1 .102

∠CCO

178 .0

∠CCF

119 .5

∠CCH

122 .3

Fluoromethane

C—F (r

)

1 .382

C—H (r

)

1 .095

∠HCH (θ

)

110 .45 MW, IR

Fluoromethylidyne

C—F (r

)

1 .2718

(Fluoromethylidyne)

phosphine

FC≡P

C—F

1 .285

C—P

1 .541

2-Fluoropropane

CHFCH

C—C

1 .522

C—F

1 .398

∠CCC

113 .4

∠CCF

108 .2

Formaldehyde

C—O

1 .208

C—H

1 .116

∠HCH

116 .5

Formaldehyde azine

C=N—N=CH

C—N

1 .277

N—N

1 .418

C—H

1 .094

trans conformer

∠CNN

111 .4

∠HCN

120 .7

Formaldehyde oxime

C—N

1 .276

N—O

1 .408

O—H

0 .956

C—H

1 .085

C—H

1 .086

∠CNO

110 .2

∠H

121 .8

∠H

115 .6

∠NOH

102 .7

Formamide

C—N

1 .368

C—O

1 .212

C—H

1 .125

ED, MW

N—H

1 .027

∠CNH (av .)

119 .2

∠NCO

125 .0

Formic acid

(planar)

C—O

1 .202

C—O

1 .343

—H

0 .972

C—H

1 .097

∠O

124 .9

∠HCO

124 .1

∠CO

106 .3

Formic acid dimer

C—O

1 .220

C—O

1 .323

···O

2 .703

∠O

126 .2

∠CO

108 .5

Formyl radical

HC=O

C—O

1 .1712

C—H

1 .110

∠HCO

127 .43 MW

Fulvene

—C

1 .349

—C

1 .470

—C

1 .355

—C

1 .476

—H

1 .078

—H

1 .080

—H

1 .13

∠C

106 .6

∠C

109

∠C

107 .7

∠C

124 .7

∠C

126 .4

∠HC

117

Furan

—C

1 .361

—C

1 .431

—O

1 .362

—H

1 .075

—H

1 .077

∠C

106 .1

∠C

110 .7

∠C

106 .6

∠C

128 .0

∠OC

115 .9

Furfural

—C

1 .458

—O

1 .250

—H

1 .088

∠C

121 .6

∠C

133 .9

∠C

116 .9

trans conformer

(with respect to

and O

atoms)

Glycolaldehyde

—C

1 .499

—O

1 .437

—O

1 .209

—H

1 .093

—H

1 .102

—H

1 .051

∠C

122 .7

∠C

111 .5

∠C

115 .3

∠C

109 .2

∠H

107 .6

∠C

101 .6

∠H

109 .7

Glyoxal

CHOCHO

C—C

1 .526

C—O

1 .212

C—H

1 .132

ED, UV

trans conformer

∠CCO

121 .2

∠HCO

112

Hexachloroethane

CCCl

C—C

1 .56

C—Cl

1 .769

∠CCCl

110 .0

2,4-Hexadiyne

≡C

—C

1 .450

—C

1 .208

—C

1 .377

—H

1 .09

Hexafluoroethane

CCF

C—C

1 .545

1 .326

∠CCF

109 .8

structure of Free molecules in the gas phase

9-39

6679X_S09.indb 39

4/11/08 3:46:11 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Hexafluoropropene

=CFCF

C—C

1 .513

C=C

1 .329

(ass .)

C—F

1 .329

(ass .)

∠CCC

127 .8

∠FCC (CF)

120

∠FCC(CF

) 124

∠FCC(CF

)

110

trans-1,3,5-Hexatriene

H=C

—C

1 .337

—C

1 .458

—C

1 .368

∠C

121 .7

∠C

124 .4

Hydrogen cyanide

HCN (linear)

C—H (r

)

1 .0655

C—N (r

)

1 .1532

MW, IR

Iminocyanide radical

HNCN

N—H

1 .034

N···N

2 .470

∠HNC

116 .5

∠NCN

~180

Iodoacetylene

IC≡CH

C—C

1 .218

C—I

1 .980

C—H

1 .059

Iodocyanoacetylene

≡C

≡N

—C

1 .207

—C

1 .370

—N

1 .160

(linear)

—I

1 .985

Iodomethane

C—I (r

)

2 .132

C—H (r

)

1 .084

∠HCH (θ

)

111 .2

MW, IR

Iron pentacarbonyl

Fe(CO)

)

Fe—C (av .)

1 .821

(Fe—C)

–

(Fe—C)

0 .020

C—O (av .)

1 .153

Isobutane

)

—C

1 .535

—H

1 .122

—H

1 .113

ED, MW

∠C

110 .8

∠C

111 .4

Isobutene

—C

1 .508

—C

1 .342

—H

1 .119

ED, MW

—H

1 .10

∠C

115 .6

∠C

122 .2

∠C

121

∠HC

(av .)

111 .4

∠HC

107 .9

∠H

118 .5

Isocyanic acid

HNCO (bent)

N—C

1 .209

C—O

1 .166

N—H

0 .986

∠NCO

180

∠HNC

128 .0

Isocyanomethane

—N≡C

—N

1 .424

N— C

1 .166

—H

1 .102

∠NC

109 .12

∠HCH

123 .0

Isofulminic acid

HCNO (linear)

C—N

1 .161

N—O

1 .207

H—C

1 .027

Isothiocyanic acid

HNCS

N—C

1 .216

C—S

1 .561

N—H

0 .989

∠NCS

180

∠HNC

135 .0

Ketene

C=C=O

C—C

1 .315

C—O

1 .163

C—H

1 .090

∠HCH

123 .5

Malononitrile

(CN)

C—C

1 .480

C—N

1 .147

C—H

1 .091

∠CCC

110 .4

∠CCN

176 .6

∠HCH

108 .4

Methane

C—H (r

)

1 .0870

Methanethioamide

C N

C—S

1 .626

C—N

1 .358

C—H

1 .10

N—H

1 .002

N—H

1 .007

∠NCS

125 .3

∠H

117 .9

∠H

120 .4

∠SCH

127

∠H

121 .7

∠NCH

108

Methanethiol

C—S

1 .819

S—H

1 .34

C—H

1 .09

∠HSC

96 .5

∠HCH

109 .8

angle

between

symmetry

axis and C—

S bond

2 .2

Methanol

C—O

1 .4246

C—H

1 .0936

O—H

0 .9451 MW

∠COH

108 .53

∠HCH

108 .63

angle

between

symmetry

axis and C—

O bond

3 .27

Methyl

·CH

planar (D

)

C—H

1 .076

N-Methylacetamide

—C

1 .520

—N

1 .386

—N

1 .469

—O

1 .225

C—H

1 .107

∠C

119 .7

∠NC

121 .8

∠C

114 .1

9-40

structure of Free molecules in the gas phase

6679X_S09.indb 40

4/11/08 3:46:14 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Methylamine

C—N

1 .471

N—H

1 .019

C—H

1 .095

∠HNC

110 .3

∠HNH

106 .6

∠HCH

108 .1

angle between

symmetry

axis and

C—N bond

4 .3

Methyl azide

NNN linear

C—N

1 .468

—N

1 .216

—N

1 .113

C—H

1 .09

∠CN

116 .8

3-Methyl-3H-diazirine

C—C

1 .501

C—N

1 .481

N—N

1 .235

∠NCN

49 .3

dihedral angle

between CNN

plane and C—

C bond

122 .3

Methylene

:CH

C—H (r

)

1 .0748

∠HCH (θ

)

133 .84

IR,MW

Methylenecyclopropane

—C

1 .332

—C

1 .457

—C

1 .542

—H

1 .09

∠C

63 .9

∠HC

114 .3

∠HC

113 .5

dihedral angle

between C

plane and C

—

bond

150 .8

3-Methyleneoxetane

—C

1 .33

—C

1 .52

—O

1 .45

C—H

1 .09 (ass) ∠HC

114 (ass) ∠HC

120

(ass)

∠C

Methylenephosphine

=PH

C—P

1 .673

C—H

1 .09

C—H

1 .09

planar

P—H

1 .420

∠CPH

97 .4

∠HCH

117 .2

∠PCH

124 .4

∠PCH

118 .4

Methyl formate

—O

1 .206

C—O (av .)

1 .393

—H

1 .08

—H

1 .101

(ass .)

∠COC

114

∠O

127

∠O

110

Methylgermane

GeH

C—Ge

1 .945

Ge—H

1 .529

C—H

1 .083

∠HGeH

109 .3

∠HCH

108 .4

Methyl hypochlorite

OCl

C—O

1 .389

O—Cl

1 .674

C—H

1 .103

∠COCl

112 .8

∠HCH

109 .6

Methylidyne

:CH

C—H (r

)

1 .1198

Methylidynephosphine

HCP

C—P (r

)

1 .5398

C—H (r

)

1 .0692

Methylketene

—C

1 .306

—C

1 .518

—O

1 .171

—H

1 .083

—H

1 .10

∠OC

180 .5

∠C

122 .6

∠C

113 .7

∠C

123 .7

∠HCH

109 .2

Methyl nitrate

C—O

1 .437

C—H

1 .10

C—H

1 .09

O—N

1 .402

N—O

1 .205

N—O

1 .208

∠CON

112 .7

∠ONO

118 .1

∠ONO

112 .4

∠OCH

110

∠OCH

103

Methyloxirane

—C

1 .51

∠C

121 .0

dihedral

angle

between

O plane

and C

bond

123 .8

Methylphosphine

C—P

1 .858

C—H

1 .094

Methylphosphonic

difluoride

POF

C—P

1 .770

P—O

1 .444

P—F

1 .545

ED,MW

∠OPC

117 .8

∠FPC

103 .7

∠FPF

99 .2

Methylsilane

SiH

C—Si

1 .867

Si—H

1 .485

C—H

1 .093

∠HCH

107 .7

∠HSiH

108 .3

Methylstannane

SnH

C—Sn

2 .143

Sn—H

1 .700

structure of Free molecules in the gas phase

9-41

6679X_S09.indb 41

4/11/08 3:46:18 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Methyl thiocyanate

S C

S—C

1 .824

S—C

1 .684

—N

1 .170

C—H

1 .081

∠C

99 .0

∠HCH

110 .6

∠HCS

108 .3

Methyltrioxorhenium

ReO

Re—C

2 .074

Re—O

1 .703

C—H

1 .088

∠ReCH

108 .9

∠CReO

106 .4

Molybdenum carbide

MoC

Mo—C

1 .676

Molybdenum carbonyl

Mo(CO)

)

Mo—C

2 .063

C—O

1 .145

Naphthalene

—C

1 .37

—C

1 .41

—C

1 .42

—C

1 .42

C—C (av .)

1 .40

∠C

119 .4

Neopentane

C(CH

)

C—C

1 .537

C—H

1 .114

∠CCH

112

Nickel carbonyl

Ni(CO)

)

Ni—C

1 .839

C—O

1 .121

Nickel monocarbonyl

NiCO (linear)

Ni—C

1 .64

C—O

1 .19

Nickel cyanide

NiC≡N (linear)

Ni—C

1 .828

C—N

1 .158

Nitromethane

C—N

1 .489

N—O

1 .224

C—H

1 .088

(ass .)

∠ONO

125 .3

∠NCH

107

N-Nitrosodimethylamine

(CH

)

NNO

C—N

1 .461

N—O

1 .235

N—N

1 .344

∠CNC

123 .2

∠CNN

116 .4

∠ONN

113 .6

Nitrosomethane

C—N

1 .49

N—O

1 .22

C—H

1 .084

∠CNO

112 .6

∠NCH

109 .0

2,5-Norbornadiene

)

—C

1 .535

—C

1 .343

—C

1 .573

C—H

1 .12

∠C

dihedral angle

between the

two C

planes

115 .6

1,2,5-Oxadiazole

(planar)

C—C

1 .421

C—N

1 .300

O—N

1 .380

C—H

1 .076

∠CCH

130 .2

∠NCH

120 .9

∠CCN

109 .0

∠NON

110 .4

∠ONC

105 .8

1,3,4-Oxadiazole

(planar)

C—O

1 .348

C—N

1 .297

N—N

1 .399

C—H

1 .075

∠OCH

118 .1

∠NCH

128 .5

∠CNN

105 .6

∠COC

102 .0

∠OCN

113 .4

Oxalic acid

C C

C—C

1 .544

C—O

1 .205

C—O

1 .336

—H

1 .05

∠CCO

123 .1

∠O

125 .0

∠CO

104

Oxalyl chloride

C—C

1 .534

C—O

1 .182

C—Cl

1 .744

∠CCO

124 .2

∠CCCl

111 .7

68% trans,

32% gauche

at 0°C

Oxetane

C—C

1 .546

C—O

1 .448

C—H (av .)

1 .090

∠CCC

∠COC

∠OCC

∠HCH (av .)

109 .9

9-42

structure of Free molecules in the gas phase

6679X_S09.indb 42

4/11/08 3:46:22 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Oxirane

C—C

1 .466

C—O

1 .431

C—H

1 .085

∠HCH

116 .6

dihedral angle

between NH

plane and N—

C bond

158 .0

Phenol

C—C (av .)

1 .397

—O

1 .364

O—H

0 .956

—H

1 .084

—H

1 .076

—H

1 .082

∠COH

109 .0

Phosphirane

C—C

1 .502

C—P

1 .867

P—H

1 .43

C—H

1 .09

∠CPC

47 .4

∠HPC

95 .2

∠HCH

114 .4

∠CCH

118

dihedral

angle

between

PCC plane

and PH

bond

95 .7

Piperazine

)

C—C

1 .540

C—N

1 .467

C—H

1 .110

∠CNC

109 .0

∠CCN

110 .4

Palladium carbide

PdC

Pd—C

1 .712

Platinum carbide

PtC

Pt—C (r

)

1 .6767

Potassium carbide

K—C

2 .528

Propane

C—C

1 .532

C—H

1 .107

∠CCC

112

∠HCH

107

Propene

—C

1 .341

—C

1 .506

ED, MW

—H

1 .104

—H

1 .117

∠C

124 .3

∠C

a,b,c

121 .3

∠C

110 .7

2-Propenoyl chloride

—C

1 .35

—C

1 .48

—Cl

1 .82

—O

1 .19

C—H

1 .086

(ass .)

∠C

123

∠C

116

∠C

127

∠C

120 (ass .) ∠C

121 .5

(ass .)

2-Propynal

≡C

—C

1 .211

—C

1 .453

—O

1 .214

ED, MW

(planar)

—H

1 .085

—H

1 .130

∠C

178 .6

∠C

124 .2

∠C

113 .7

Propyne

—C

≡C

—C

1 .459

—C

1 .206

—H

1 .056

—H

1 .105

∠HC

110 .2

Propynal isocyanide

—C

≡C

—N≡C

—C

)

1 .456

—C

)

1 .206

—N (r

)

1 .316

N—C (r

)

1 .175

—H (r

)

1 .090

∠HC

(θ

) 110 .7

Pyrazine

C—C

1 .339

C—N

1 .403

C—H

1 .115

∠CCH

123 .9

∠CCN

115 .6

Pyridazine

—C

1 .393

—C

1 .375

—N

1 .341

ED, MW

N—N

1 .330

∠NCC

123 .7

∠NNC

119 .3

structure of Free molecules in the gas phase

9-43

6679X_S09.indb 43

4/11/08 3:46:26 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Pyridine

—C

1 .395

—C

1 .394

—N

1 .340

—H

1 .084

—H

1 .081

—H

1 .077

∠C

118 .5

∠C

118 .3

∠C

121 .3

∠C

116 .8

∠NC

123 .9

∠NC

115 .9

Pyrimidine

assumed)

C—C

1 .393

C—N

1 .340

∠NCN

127 .6

∠CNC

115 .5

Pyrrole

—C

1 .382

—C

1 .417

—N

1 .370

—H

1 .076

—H

1 .077

N—H

0 .996

∠C

107 .4

∠C

109 .8

∠NC

107 .7

∠C

127 .1

∠NC

121 .5

Pyruvonitrile

—C

1 .518

—C

1 .477

C—H

1 .12

ED, MW

C—N

1 .17

C—O

1 .208

∠HCH

109 .2

∠C

114 .2

∠C

124 .5

∠CCN

179

Ruthenium carbide

RuC

Ru—C

1 .607

Silacyclobutane

SiH

C—C

1 .571

C—Si

1 .885

C—H

1 .100

Si—H

1 .47

∠CCC

99 .8

∠CSiC

77 .2

∠SiCC

84 .8

dihedral angle

between CCC

and CSiC

planes

146

Silaethene

Si=CH

Si—C (r

)

1 .704

Si—H (r

)

1 .467

C—H (r

)

1 .082

∠HCSi

122 .0

∠HSiC

122 .4

Silicon dicarbide

CSiC (ring)

C—C(r

)

1 .269

Si—C (r

)

1 .832

∠CSiC (θ

)

40 .5

Silylchloroacetylene

SiH

C≡CCl

C—C

1 .234

Si—C

1 .812

C—Cl

1 .620

Si—H

1 .488

∠HSiC

109 .4

Silyl cyanide

SiH

C≡N

Si—C

1 .850

C—N

1 .156

Si—H

1 .487

ED,MW

∠HSiC

107 .25

Sodium carbide

NaC

Na—C

2 .232

Spiro[2 .2]pentane

)

—C

1 .52

—C

1 .47

C—H

1 .09

∠C

∠HCH

118

Strontium methyl

SrCH

Sr—C

2 .487

C—H (ass .)

1 .104

∠HCH

105 .8

Succinonitrile

C—C

1 .561

C—C(N)

1 .465

C—N

1 .161

C—H

1 .09

∠CCC

110 .4

dihedral

angle of

CCCC for

gauche

conformer

Tetrabromomethane

CBr

)

C—Br

1 .935

Tetrachloroethene

CCl

=CCl

C—C

1 .354

C—Cl

1 .718

∠ClCCl

115 .7

Tetrachloromethane

CCl

)

C—Cl

1 .767

Tetracyanoethene

(CN)

C=C(CN)

C—C

1 .435

C=C

1 .357

C—N

1 .162

∠CC=C

121 .1

2,2,4,4-Tetrafluoro-1,3-

dithietane

assumed)

C—S

1 .785

C—F

1 .314

∠CSC

83 .2

∠FCS

113 .7

Tetrafluoroethene

=CF

C—C

1 .31

C—F

1 .319

∠CCF

123 .8

Tetrafluoromethane

)

C—F

1 .323

9-44

structure of Free molecules in the gas phase

6679X_S09.indb 44

4/11/08 3:46:30 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Tetrahydrofuran

C—C

1 .536

C—O

1 .428

C—H

1 .115

Tetrahydropyran

chair form

C—C

1 .531

C—O

1 .420

C—H

1 .116

∠COC

111 .5

∠OCC

111 .8

∠CCC (C)

108

∠CCC (O)

111

Tetrahydrothiophene

C—C

1 .536

C—S

1 .839

C—H

1 .120

∠CCC

105 .0

∠CSC

93 .4

∠SCC

106 .1

Tetraiodomethane

)

C—I

2 .15

Tetramethylgermane

(CH

)

C—Ge

1 .945

C—H

1 .12

∠GeCH

108

Tetramethyl lead

(CH

)

C—Pb

2 .238

Tetramethylsilane

(CH

)

C—Si

1 .875

C—H

1 .115

∠HCH

109 .8

Tetramethylstannane

(CH

)

C—Sn

2 .144

C—H

1 .12

1,2,5-Thiadiazole

(planar)

C—C

1 .420

C—N

1 .328

S—N

1 .631

C—H

1 .079

∠CCN

113 .8

∠NSN

99 .6

∠CCH

126 .2

1,3,4-Thiadiazole

(planar)

C—S

1 .721

C—N

1 .302

N—N

1 .371

C—H

1 .08

∠CSC

86 .4

∠SCN

114 .6

∠CCN

112 .2

∠NCH

123 .5

∠SCH

121 .9

Thietane

C—C

1 .549

C—S

1 .847

C—H (av .)

1 .100

ED, MW

∠CSC

76 .8

∠HCH (av .)

112

dihedral

angle

between

CCC and

CSC planes

154

Thiirane

C—C

1 .484

C—S

1 .815

C—H

1 .083

∠CSC

48 .3

∠CCS

65 .9

∠HCH

116

dihedral angle

between CH

plane and C—C

bond

152

Thioacetaldehyde

—S (r

)

1 .610

—C

)

1 .506

—H (r

)

1 .089

—H (r

)

1 .094

(av .)

∠C

S (θ

)

125 .3

∠C

H (θ

)

119 .4

∠HC

(θ

) 110 .6

(av .)

Thiocarbonyl fluoride

C—S

1 .589

C—F

1 .315

∠FCF

107 .1

Thioformaldehyde

C—S

1 .611

C—H

1 .093

∠HCH

116 .9

Thioketene

C=C=S

C—C (r

)

1 .314

C—S (r

)

1 .554

C—H (r

)

1 .080

∠HCH (θ

)

119 .8

Thiophene

—C

1 .370

—C

1 .423

—S

1 .714

—H

1 .078

—H

1 .081

∠C

112 .5

∠C

92 .2

∠SC

115 .5

∠SC

119 .9

∠C

124 .3

Toluene

—CH

C—C (ring)

1 .399

C—CH

1 .524

C—H (av .)

1 .11

1,1,1-Tribromoethane

CBr

C—C

1 .51 (ass .) C—Br

1 .93

C—H

1 .095

(ass .)

∠BrCBr

111

∠CCBr

108

∠CCH

109 .0

(ass .)

structure of Free molecules in the gas phase

9-45

6679X_S09.indb 45

4/11/08 3:46:35 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Tribromomethane

CHBr

)

C—Br

1 .924

C—H

1 .11

∠BrCBr

111 .7

ED, MW

Tri-tert-butyl methane

)

]

—C

1 .611

—C

1 .548

C—H

1 .111

∠C

113 .0

Trichloroacetonitrile

CCl

C—C

1 .460

C—N

1 .165

C—Cl

1 .763

∠ClCCl

110 .0

1,1,1-Trichloroethane

CCl

C—C

1 .541

C—Cl

1 .771

C—H

1 .090

∠CCCl

109 .6

∠ClCCl

109 .4

∠HCH

110 .0

∠CCH

108 .9

Trichlorofluoromethane

CCl

C—Cl

1 .754

C—F

1 .362

∠ClCCl

111

Trichloromethane

CHCl

C—Cl

1 .758

C—H

1 .100

∠ClCCl

111 .3

Trichloromethylgermane

GeCl

C—Ge

1 .89

Ge—Cl

2 .132

C—H

1 .103

(ass .)

ED, MW

∠ClGeCl

106 .4

∠GeCH

110 .5

(ass .)

Trichloromethylsilane

SiCl

C—Si

1 .876

Si—Cl

2 .021

Trichloromethylstannane

SnCl

C—Sn

2 .10

Sn—Cl

2 .304

C—H

1 .100

1,1,1-Trichloro-2,2,2-

trifluoroethane

CCl

(staggered configuration)

C—C

1 .54

C—F

1 .33

C—Cl

1 .77

∠CCF

110

∠CCCl

109 .6

∠CSnCl

113 .9

∠ClSnCl

104 .7

∠SnCH

108

Triethylenediamine

)

C—C

1 .562

C—N

1 .472

∠CNC

108 .7

∠NCC

110 .2

Trifluoroacetic acid

C—C

1 .546

C—O

1 .192

C—O

1 .35

C—F

1 .325

O—H

0 .96 (ass .)

∠CCO

126 .8

∠CCO

111 .1

∠CCF

109 .5

1,1,1-Trifluoroethane

C—C

1 .494

C—F

1 .340

C—H

1 .081

Trifluoroiodomethane

I (C

)

C—F

1 .330

C—I

2 .138

∠FCF

108 .1

ED, MW

Trifluoromethane

CHF

)

C—F

1 .332

C—H

1 .098

∠FCF

108 .8

Trifluoromethanesulfonyl

fluoride

C—S

1 .835

C—F (av .)

1 .325

S—O

1 .410

S —F

1 .543

∠CSF

95 .4

∠CSO

108 .5

∠OSO

124 .1

∠FCF

109 .8

Trifluoromethylimino-

sulfurdifluoride

N=SF

C—N

1 .409

S—N

1 .477

S—F

1 .594

ED,MW

C—F

1 .331

∠CNS

127 .2

∠NSF

112 .7

∠FSF

92 .8

∠FCF

108 .1

Trifluoromethyl peroxide

OOCF

O—O

1 .42

C—O

1 .399

C—F

1 .320

∠COO

107

∠FCF

109 .0

COOC

dihedral

angle of

internal

rotation

123

∠CCF

119 .2

∠CCH

112

Trimethyl aluminium

(CH

)

C—Al

1 .957

C—H

1 .113

∠CAlC

120

∠AlCH

111 .7

Trimethylamine

(CH

)

C—N

1 .458

C—H

1 .100

∠CNC

110 .9

∠HCH

110

Trimethylarsine

(CH

)

C—As

1 .979

∠CAsC

98 .8

∠AsCH

111 .4

Trimethyl bismuth

(CH

)

C—Bi

2 .263

C—H

1 .07

∠CBiC

97 .1

Trimethylborane

(CH

)

C—B

1 .578

C—H

1 .114

∠CBC

120

∠BCH

112 .5

Trimethylphosphine

(CH

)

C—P

1 .847

C—H

1 .091

∠CPC

98 .6

∠PCH

110 .7

1,3,5-Trioxane

C—O

1 .422

∠OCO

112 .2

∠COC

110 .3

9-46

structure of Free molecules in the gas phase

6679X_S09.indb 46

4/11/08 3:46:37 PM

Compound

Structure

Bond distances in Å and angles in degrees

Method

Triphenylamine

)

N (C

)

C—C

1 .392

C—N

1 .42

∠CNC

116

torsional

dihedral angle

of phenyl rings

Tungsten carbide

W—C

1 .7135

Tungsten carbonyl

W(CO)

)

W—C

2 .059

C—O

1 .149

Vanadium carbonyl

V(CO)

, involving

dynamic Jahn-Teller effect)

V—C

2 .015

C—O

1 .138

Vinyl bromide

See Vinyl chloride

C—C

1 .3256

C—Br

1 .8835

C—H

1 .0780 MW

C—H

1 .0804

C—H

1 .0794

∠CCBr

122 .62

∠CCH

124 .34

∠CCH

119 .28

∠CCH

122 .03

Vinyl chloride

C—C

1 .3262

C—Cl

1 .7263

C—H

1 .0783 MW

C—H

1 .0796

C—H

1 .0796

∠CCCl

122 .75

∠CCH

123 .91

∠CCH

119 .28

∠CCH

121 .77

Vinyl fluoride

See Vinyl chloride

C—C

1 .3210

C—F

1 .3428

C—H

1 .0796 MW

C—H

1 .0774

C—H

1 .0789

∠CCF

121 .70

∠CCH

125 .95

∠CCH

118 .97

∠CCH

121 .34

Vinyl iodide

See Vinyl chloride

C—C

1 .3276

C—I

2 .0830

C—H

1 .0787 MW

C—H

1 .0823

C—H

1 .0799

∠CCI

122 .97

∠CCH

123 .54

∠CCH

119 .36

∠CCH

122 .30

Zinc cyanide

ZnC≡N (linear)

Zn—C

1 .955

C—N

1 .146

structure of Free molecules in the gas phase

9-47

6679X_S09.indb 47

4/11/08 3:46:38 PM

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