Molecular Parameters - Carbon Compounds

Molecular FormulaNameStructureBond Length (Å)Bond Angle (°)Symmetry
CCl2F2 dichlorodifluoromethane   C-Cl 1.74 ± 0.03
C-F 1.35 ± 0.03
ClCCl 109 ± 2
FCF 110 ± 2
C2v
CCl2O carbonyl chloride (phosgene)   C-Cl 1.746 ± 0.004
C-O 1.166 ± 0.002
ClCCl 111.3 ± 0.1 C2v
CCl2S thiocarbonyl chloride (thiophosgene)   C-Cl 1.70 ± 0.02
C-S 1.63 (ass.)
ClCCl 116 ± 2 (ass.) C2v
CCl3F trichlorofluoromethane   C-Cl 1.76 ± 0.02
C-F 1.40 ± 0.04
ClCCl 111.5± 1 C3v
CHBr3 bromoform   C-H 1.068 ± 0.010
C-Br 1.930 ± 0.003
BrCBr 110.8 ± 0.3 C3v
CHCl3 chloroform   C-H 1.073 C-Cl 1.767 ClCCl 110.4 C3v
CHF3 fluoroform   C-H 1.098
C-F 1.332 ± 0.008
FCF 108.8 ± 0.75 C3v
CHI3 iodoform   C-I 2.12 ± 0.04 ICI 113.0 C3v
CHN hydrogen cyanide (HCN)   C-H 1.068 C-N 1.156 ± 0.001   C∞v
CHNO hydrogen (iso)cyanate (HNCO)   N-H 0.987 ± 0.01
N-C 1.207 ± 0.01
C-O 1.171 ± 0.01
HNC 128.1 ± 0.5 Cs
CHNS hydrogen (iso)thiocyanate(HNCS) HN-C-S N-H 1.013 ± 0.002
N-C 1.216
C-S 1.561 ± 0.002
HNC 130.25 ± 0.25 Cs
[CHO2]- formate ion in Na, Ca, Sr, Ba, and Gd salts   C-O 1.25 (av.) OCO 124 C2v
CH2Br2 dibromomethane   C-H 1.093 (ass.) C-Br 1.907 HCH 109.5 (ass.) BrCBr 112 C2v
CH2Cl2 dichloromethane (methylene chloride)   C-H 1.068
C-Cl 1.7724 ± 0.0005
HCH 112.0 ± 0.3
ClCCl 111.8
C2v
CH2F2 difluoromethane (methylene fluoride)   C-H 1.092 ± 0.003
C-F 1.358 ± 0.001
HCH 111.9 ± 0.4
FCF 108.3 ± 0.1
C2v
CH2I2 diiodomethane (methylene iodide)   C-I 2.12 ± 0.04 ICI 114.7 C2v
CH2N2 diazomethane H2C-N-N C-N 1.34 ± 0.05
N-N 1.13 ± 0.04
  C2v
CH2O formaldehyde   C-H 1.060 ± 0.038
C-O 1.230 ± 0.17
HCH 125.8 ± 7 C2v
CH2O2 formic acid   C-H 1.085
C-O1 1.245
C-O 1.312
O-H 0.95
HCO1 117.8 OCO1 124.3 COH 107.8 Cs
CH3Br bromomethane (methyl bromide)   C-H 1.11 ± 0.01
C-Br 1.939
HCH 111.2 ± 0.5 C3v
CH3Cl chloromethane (methyl chloride)   C-H 1.11 ± 0.01
C-Cl 1.781 ± 0.005
HCH 110.5 ± 0.5 C3v
CH3I iodomethane (methyl iodide)   C-H 1.11 ± 0.1
C-I 2.139
HCH 111.4 ± 0.05 C3v
CH3NO (s) formamide H2N-CHO C-O 1.25
C-N 1.300
OCN 121.5 Cs
CH3NO2 nitromethane   C-N 1.46 ± 0.02
N-O 1.21 ± 0.02
ONO 127 ± 3  
CH3NO3 methyl nitrate   C-H 1.06 (ass.)
C-O11.43 ± 0.05
O1-N 1.36 ± 0.05
N-O 1.26 ± 0.05

HCH 109.5 (ass.)
CO1N 105 ± 5
ONO 125.3 (ass.)
 
CH3N3 methyl azide   C-H 1.06 (ass.) C-N 1.47 ± 0.02
N-N1 1.24 ± 0.02
N1-N2 1.10 ± 0.02
CNN1 120 ± 5
HCH 109.5 (ass.)
 
CH4 methane   C-H 1.091   Td
CH4N2O urea   N-H 1.036 ± 0.009 (revised estimate)   C2v
CH4O methanol (methyl alcohol)   C-H 1.098
C-O 1.428
O-H 0.967
HCH 109.1
COH 107.3
 
CH4S methanethiol H3C-S-H C-H 1.1039 ± 0.0020
C-S 1.8177 ± 0.0002
S-H 1.3291 ± 0.0040
HCH 110.3 ± 0.2
HSC 100.3 ± 0.2
 
CH5BF3N(s) methylamine-boron trifluoride   a =1.58 b = c=1.38 d = 1.5 bc = 111 ad = 114 ab = 108 ac = 108 bb = 110 Cs
CH5N methylamine H3C-NH2 C-H 1.093 (ass.)
C-N 1.474 ± 0.005
N-H 1.014 (ass.)
HCH 109.5 ± 1
HNH 105.8 ± 1
CNH 112.2 ± 1
C1
CH6Si methylsilane H3C-SiH3 C-H 1.09 ± 0.02
C-Si 1.857 ± 0.007
Si-H 1.48 ± 0.02
HCH 109.5 ± 2
HSiH 112 ± 1.5
C3v
CIN iodine cyanide (ICN)   C-I 1.995
C-N 1.159
  C∞v
CI4 carbon tetraiodide   C-I 2.15 ± 0.02   Td
CN- cyanide ion in NH4 salt C-N 1.14   Cs
CNS-   N-C-S in ammonium thiocyanate C-S 1.59 C-N 1.25   C1
CN2-   N-C-N in calcium cyanamide C-N 1.16    
CO carbon monoxide   C-O 1.1282   C∞v
[CO]+     C-O 1.1151   C∞v
COS carbonyl sulphide   O-C 1.16
C-S 1.56
  C∞v
COSe carbonyl selenide   C-O 1.1588 ± 0.0001
C-Se 1.7090 ± 0.0001
  C∞v
CO2 carbon dioxide   C-O 1.1600   D∞h
[CO3]2- (s)   in CaCO3 (calcite) C-O 1.31   D3h
CS2 carbon disulphide   C-S 1.554   D∞h
C2Cl2 dichloroacetylene   C-Cl 1.64 C-C 1.195   D∞h
C2Cl4 tetrachloroethylene   C-Cl 1.72 ± 0.01
C-C 1.30 ± 0.03
ClCCl 113.5 ± 1.5 D2h
C2Cl6 hexachloroethane   C-Cl 1.74 ± 0.01
C-C 1.57 ± 0.06
ClCCl 109.3 ± 0.5 D3d
C2HCl chloroacetylene   C-H1.052 ± 0.001
C-C 1.211 ± 0.001
C-Cl 1 632 ± 0.001
  C∞v
C2H2 acetylene   C-H 1.063
C-C 1.201
  D∞h
C2H2Cl2 (cis) cis 1,2-dichloroethene   C-Cl 1.69 ± 0.02
C-C 1.38 (ass.)
ClCCl 123.5 ± 1 C2v
C2H2Cl2 (trans) trans 1,2-dichloroethene   C-Cl 1.69 ± 0.02
C-C 1.38 (ass.)
ClCCl 122.5 ± 1 C2h
C2H2I2 (cis) cis 1,2-diiodoethene CHI-CHI C-H 1.06
C-C 1.34
C-I 2.05
ICC 125.65 C2v
C2H2I2 (trans) trans 1,2-diiodoethene CHI-CHI C-H 1.06
C-C 1.34
C-I 2.05
ICC 121.25 C2h
C2H2O ketene H2C-C-O C-H 1.071 ± 0.003
C-C 1.329 ± 0.015
C-O 1.150 ± 0.015
HCH 123.3 ± 1.5 C2v
C2H2O4 oxalic acid   O-H 0.96 (ass.) a= 1.54 ± 0.06
b1 1.22 ± 0.02
b2 1.37 ± 0.02
b1b2125 ± 3
ab1 122 ± 5
 
C2H3Cl vinyl chloride H2C-CH-Cl C-H 1.07 ± 0.01 (ass.)
C-C 1.34 ± 0.01 (ass.)
C-Cl [1.736 ± 0.01]
CCH 120 ± 1
CCCl [121.6 ± 1]
Cs
C2H3ClO acetyl chloride H3C-CO-Cl C-H 1.09 (ass.) C-C 1.50 ± 0.04
C-O 1.22 ± 0.04
C-Cl 1.77 ± 0.02
HCH 109.5
(ass.) CCCl 110 ± 3
OCCl 123 ± 3
 
C2H3N methyl cyanide (acetonitrile) H3C-C-N C-H 1.112
C-C 1.458
C-N 1.157
HCH 109.27  
C2H3NO methyl isocyanate CH3-N-C1-O C-H 1.09 (ass.)
C-N 1.47 (ass.)
N-C1 1.19 ± 0.03
C1-O 1.18 ± 0.03
CNC1 125 ± 5
NC1O 180 (ass.)
HCH 109.5 (ass.)
 
C2H3NS methyl thiocyanate H3C-S-C1-N C-H 1.09
C-S 1.81
S-C1 1.61
C1-N 1.21
HCS 109
CSC 142
SC1N 180
Cs
C2H3NS (iso) methyl isothiocyanate H3C-N-C1-S C-H 1.09 C-N 1.47 N-C1 1.22 C1-S 1.56 HCN 109 CNC 1.42 NC1S 180  
C2H4 ethylene H2C-CH2 C-H 1.071 ± 0.01 C-C 1.353 ± 0.01 HCH 119.9 ± 0.5 D2h
C2H4Br2 1,1-dibromoethane   C-H 1.09 (ass.) C-C 1.54 (ass.) C-Br 1.90 (ass.) HCC 109.5 (ass.) BrCBr 113 ± 1 BrCC 114 ± 1.5 Cs
  1,2-dibromoethane   C-H 1.09 (ass.) C-C 1.54 (ass) C-Br 1.91 ± 0.02   C2h
C2H4O acetaldehyde   C-H 1.09 (ass.) C-C 1.50 ± 0.02 C-O 1.22 ± 0.02 CCO 121 ± 2  
  ethylene oxide   C-H 1.082 C-C 1.472 C-O 1.436 HCH 116.7 C2v
C2H4O2 acetic acid CH3-CO1-OH C-C 1.54 ± 0.04 C-O1 1.24 ± 0.03 C-O 1.43 ± 0.03 OCO1 130 ± 8 CCO1 120.5 ± 7.5 Cs
C2H5NO acetamide CH3-CO-NH2 C-O 1.21 ± 0.02 C-N 1.36 ± 0.02 C-C 1.53 ± 0.03 C-H 1.09 (ass.) N-H 1.02 (ass.) NCO 125 ± 3 CCO 122 4 CCH 109.5 (ass.) CNH 107 (ass.)  
C2H6O dimethyl ether   C-O 1.42 ± 0.03 COC 111 ± 4 C2v
  ethyl alcohol   C-H 1.09 (ass.) C-C 1.54 (ass.) C-O 1.48 ± 0.04 HCH 109.5 (ass.) CCO 109.5 ± 3 Cs
C2H6O2 ethylene glycol HO-CH2-CH2-OH C-H 1.08 (ass.) C-C 1.54 (ass.) C-O 1.43 (ass.) CCO 109.5 (ass.) C2
  dimethyl peroxide H3C-O-O-CH3 (C-O (average) 1.44 ± 0.02 (COO 105 ± 3) C2
C2H6S ethanethiol H3C-CH2-SH (C-C 1.54 ± 0.02) (C-S 1.81 ± 0.01) (CCS 113 ± 2) Cs
C2N2 cyanogen (dicyanogen) N-C-C-N C-N 1.157 (ass.) C-C 1.380   D∞h
C3H4 allene (propadiene) H2C-C-CH2 C-H 1.08 C-C 1.300 ± 0.005 HCH 111 D2d
C3H6O acetone (CH3)2CO C-H 1.10 (ass.) C-C 1.55 ± 0.02 C-O 1.22 ± 0.03 HCH 109.5 (ass.) CCO 119.6 ± 3  
C3H6O2 methyl acetate   C-H 1.09 (ass.) a = 1.52 ± 0.04 b1 = 1.36 ± 0.04 b2 = 1.46 ± 0.04 b3 = 1.22 ± 0.03 HCH 109.5 (ass.) ab1 = 116 ± 3 b1b3 124 ± 4 b1b2 113 ± 3  
C6H6 benzene   C-H 1.084 ± 0.006 C-C 1.397   D6h

ass. = assumed parameter
( ) = preliminary results
(s) = in crystalline state

Reference: Tables of Interatomic Distances and Configuration in Molecules and Ions, L.E. Sutton, ed., London: The Chemical Society, 1958.