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Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.103 -0.427 5 13
HeH+ Helium hydride cation rHHe 0.790   0.585 -0.205 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.067 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.437 -0.030 1 2
F2 Fluorine diatomic rFF 1.412   1.389 -0.023 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.579 -0.017 2 5
CH3CH2CH2CH3 Butane rCH 1.117   1.104 -0.013 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.317 -0.012 1 4
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
HNO3 Nitric acid rNO 1.406   1.397 -0.009 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.097 -0.008 1 7
FO Oxygen monofluoride rFO 1.354   1.349 -0.006 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.317 -0.004 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.011 -0.003 1 2
CH3CH2CHO Propanal rCH 1.103   1.100 -0.003 1 6
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
C8H8 cubane rCH 1.097   1.097 0.000 1 9
CH3CH2CHO Propanal rCH 1.105   1.105 0.000 2 8
HOCl hypochlorous acid rOH 0.973 ±0.002 0.974 0.001 1 2
CH2NH Methanimine rCH 1.103   1.105 0.002 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.031 0.002 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.528 0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.021 0.003 2 6
HS+ sulfur monohydride cation rSH 1.374   1.378 0.003 1 2
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
CH3CCH propyne rCH 1.096   1.100 0.004 1 5
CH3CH2CHO Propanal rCH 1.096   1.101 0.005 1 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.417 0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.097 0.006 2 5
CH3CHS Thioacetaldehyde rCH 1.098   1.105 0.007 2 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
CH3NO nitrosomethane rCH 1.094   1.101 0.007 1 4
C3H8 Propane rCH 1.096   1.103 0.007 1 4
CH2CO Ketene rCH 1.083   1.090 0.007 1 4
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.504 0.007 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.100 0.007 4 8
CH3CHS Thioacetaldehyde rCH 1.090   1.098 0.008 2 5
PN Phosphorus mononitride rP#N 1.491   1.499 0.008 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.102 0.008 4 10
C4H8 cyclobutane rCH 1.093   1.101 0.008 1 5
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.099 0.008 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.093 0.008 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.489 0.009 1 2
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
C4H8O2 Ethyl acetate rCO 1.345   1.354 0.009 2 3
C3H6 Cyclopropane rCH 1.083   1.093 0.010 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.109 0.010 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.102 0.010 1 3
CH3NO nitrosomethane rCH 1.092   1.102 0.010 1 5
H2O Water rOH 0.958 ±0.000 0.968 0.010 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.092 0.010 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.092 0.010 1 4
C2H2 Acetylene rCH 1.063   1.074 0.011 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.100 0.011 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.928 0.011 1 2
B2H6 Diborane rBH 1.320   1.331 0.011 1 3
CH3CCH propyne rCH 1.060   1.071 0.011 3 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.104 0.012 3 6
OH Hydroxyl radical rOH 0.970   0.981 0.012 1 2
C3H4 cyclopropene rCH 1.088   1.100 0.012 1 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.548 0.012 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.710 0.012 1 3
CH3CH2CH2CH3 Butane rCC 1.531   1.544 0.013 1 2
CH3CHO Acetaldehyde rCH 1.086   1.099 0.013 2 5
HCl+ hydrogen chloride cation rHCl 1.315   1.328 0.013 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.099 0.014 2 4
BO boron monoxide rB=O 1.205   1.218 0.014 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.091 0.014 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.129 0.014 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.524 0.014 1 2
CH4 Methane rCH 1.087 ±0.001 1.101 0.014 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.358 0.014 2 3
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.103 0.015 4 6
CN Cyano radical rC#N 1.172   1.187 0.015 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.092 0.015 2 5
CH3CH2CHO Propanal rCC 1.523   1.538 0.015 1 2
C3H4 cyclopropene rCH 1.072   1.087 0.015 2 4
OH- hydroxide anion rOH 0.964   0.979 0.015 1 2
CH2CO Ketene rC=O 1.162   1.177 0.015 2 3
CH Methylidyne rCH 1.120   1.135 0.015 1 2
CF Fluoromethylidyne rCF 1.276   1.292 0.016 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.016 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.367 0.016 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.100 0.016 1 2
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
C4H8O2 Ethyl acetate rCC 1.515   1.532 0.017 5 6
C4H8O2 Ethyl acetate rC=O 1.203   1.220 0.017 2 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.345 0.017 1 3
CH3CH2CHO Propanal rCC 1.509   1.526 0.017 2 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.514 0.017 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.242 0.017 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.441 0.017 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.018 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.292 0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.172 0.018 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.614 0.018 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.526 0.018 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.544 0.019 1 3
SiH3Cl chlorosilane rSiH 1.475   1.494 0.019 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.499 0.020 1 2
N3 azide radical rNN 1.181   1.201 0.020 1 2
SiH3F monofluorosilane rSiH 1.476   1.496 0.020 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.149 0.021 1 2
CH3CH2OH Ethanol rCH 1.086   1.107 0.021 2 8
BH Boron monohydride rBH 1.232   1.254 0.021 1 2
NO+ nitric oxide cation rN=O 1.066   1.087 0.022 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.202 0.022 1 3
H2CS Thioformaldehyde rC=S 1.611   1.633 0.022 1 2
C2H2O2 Ethanedial rCC 1.526   1.549 0.023 1 2
HS- mercapto anion rSH 1.343   1.367 0.024 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.484 0.024 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.698 0.025 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.653 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.487 0.025 1 2
C3H6 Cyclopropane rCC 1.501   1.527 0.026 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.793 0.026 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.956 0.027 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.674 0.027 1 2
C10H8 naphthalene rC:C 1.410   1.437 0.027 2 3
PH phosphorus monohydride rPH 1.422   1.449 0.027 1 2
SF Monosulfur monofluoride rSF 1.599   1.626 0.027 1 2
PS phosphorus sulfide rP=S 1.900   1.927 0.027 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.356 0.027 1 2
SiH2F2 difluorosilane rSiH 1.462   1.489 0.028 1 4
C3O2 Carbon suboxide rC=O 1.146   1.174 0.028 2 4
SSO Disulfur monoxide rS=O 1.456   1.485 0.028 1 2
PO Phosphorus monoxide rP=O 1.476   1.505 0.029 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.282 0.029 1 2
SiH Silylidyne rSiH 1.520   1.550 0.029 1 2
N2 Nitrogen diatomic rN#N 1.098   1.127 0.030 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.922 0.030 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.288 0.030 1 2
SiH3F monofluorosilane rSiF 1.595   1.625 0.031 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.887 0.032 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.537 0.032 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.688 0.034 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.747 0.034 1 4
S2 Sulfur diatomic rS=S 1.889   1.924 0.035 1 2
SSO Disulfur monoxide rS=S 1.884   1.919 0.035 2 3
SiF silicon monofluoride rSiF 1.604   1.641 0.037 1 2
C2H2 Acetylene rC#C 1.203   1.239 0.037 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.683 0.037 1 2
MgH magnesium monohydride rMgH 1.730   1.767 0.037 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.814 0.037 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.088 0.038 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.634 0.038 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.615 0.038 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.629 0.038 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.073 0.040 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.104 0.043 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.474 0.043 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.589 0.044 1 4
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.111 0.044 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.579 0.045 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.657 0.047 1 2
PF2 Phosphorus difluoride rPF 1.579   1.626 0.047 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.588 0.049 1 5
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.109 0.050 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.790 0.054 1 2
C3O2 Carbon suboxide rC=C 1.251   1.308 0.057 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.772 0.058 1 3
LiOH lithium hydroxide rLiO 1.582   1.640 0.058 1 2
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.670 0.067 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.532 0.084 5 6
LiCl lithium chloride rLiCl 2.021 ±0.000 2.107 0.087 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.676 0.112 1 2
C4H10O Methyl propyl ether rCH 1.099   1.415 0.316 1 2
175 molecules.