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Average Bond Length Differences by Model Chemistry

Calculated at B97D3/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.992 -0.086 1 2
C2H2O2 Ethanedial rCH 1.132   1.113 -0.019 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
LiOH lithium hydroxide rOH 0.969   0.953 -0.016 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.585 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.093 -0.010 1 6
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.489 -0.008 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.314 -0.006 1 2
HeH+ Helium hydride cation rHHe 0.790   0.785 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.094 -0.004 1 6
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
CH2NH Methanimine rCH 1.103   1.100 -0.003 1 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.003 1 2
F2 Fluorine diatomic rFF 1.412   1.409 -0.003 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.971 -0.003 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.001 1 2
CN Cyano radical rC#N 1.172   1.171 -0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.065 -0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.089 -0.001 1 3
HS+ sulfur monohydride cation rSH 1.374   1.373 -0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.153 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
N3 azide radical rNN 1.181   1.181 0.000 1 2
CH2CO Ketene rCH 1.083   1.082 0.000 1 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.292 0.000 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.515 0.000 5 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
CH3CH2CH2CH3 Butane rCC 1.531   1.532 0.001 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.015 0.001 1 2
N2 Nitrogen diatomic rN#N 1.098   1.098 0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C2H2 Acetylene rC#C 1.203   1.204 0.001 1 2
C3H8 Propane rCH 1.096   1.097 0.001 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.525 0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.477 0.002 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
C4H8O2 Ethyl acetate rCC 1.508   1.511 0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.003 1 2
OCSe Carbonyl selenide rC=O 1.159   1.162 0.003 1 2
CH3CH2CHO Propanal rCH 1.115   1.118 0.003 3 10
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.094 0.003 1 2
CH3CHO Acetaldehyde rCH 1.114   1.118 0.004 1 4
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.086 0.004 1 4
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.539 0.004 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.133 0.005 1 2
CH2CO Ketene rC=O 1.162   1.167 0.005 2 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.120 0.005 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.758 0.005 1 2
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
OH- hydroxide anion rOH 0.964   0.969 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.092 0.005 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.005 1 3
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.416 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.005 1 3
O2 Oxygen diatomic rO=O 1.208   1.213 0.006 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.098 0.006 1 3
H2O Water rOH 0.958 ±0.000 0.964 0.006 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.715 0.006 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.486 0.007 1 2
CH3CH2OH Ethanol rCH 1.088   1.095 0.007 1 5
C3H4 cyclopropene rCH 1.072   1.079 0.007 2 4
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.095 0.007 4 6
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.084 0.007 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
C4H8O2 Ethyl acetate rC=O 1.203   1.210 0.007 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.924 0.007 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.352 0.008 2 3
C2H2O2 Ethanedial rCC 1.526   1.534 0.008 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.659 0.008 1 2
SiH3F monofluorosilane rSiH 1.476   1.484 0.008 1 3
HS- mercapto anion rSH 1.343   1.351 0.008 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.008 1 2
OH Hydroxyl radical rOH 0.970   0.978 0.009 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.704 0.009 1 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.286 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.103 0.010 1 3
PH phosphorus monohydride rPH 1.422   1.433 0.010 1 2
BO boron monoxide rB=O 1.205   1.215 0.011 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.425 0.011 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.536 0.011 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.326 0.011 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.433 0.011 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.096 0.012 1 2
C2H3 vinyl rCH 1.085   1.097 0.012 2 4
CH Methylidyne rCH 1.120   1.132 0.012 1 2
BrO Bromine monoxide rOBr 1.718   1.730 0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.461 0.013 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.475 0.013 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.689 0.013 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.358 0.013 2 3
H2Se Hydrogen selenide rSeH 1.460   1.473 0.013 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.473 0.013 1 2
GeO Germanium monoxide rOGe 1.625   1.638 0.014 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.438 0.014 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.750 0.014 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.626 0.015 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.525 0.015 1 2
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
SiH2F2 difluorosilane rSiH 1.462   1.477 0.015 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.623 0.016 1 2
PO Phosphorus monoxide rP=O 1.476   1.492 0.016 1 2
LiOH lithium hydroxide rLiO 1.582   1.599 0.017 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.715 0.017 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.528 0.017 1 2
SiH Silylidyne rSiH 1.520   1.538 0.018 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.659 0.019 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.370 0.020 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.949 0.020 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.787 0.020 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.349 0.021 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.535 0.021 1 3
C3O2 Carbon suboxide rC=O 1.146   1.168 0.022 2 4
SSO Disulfur monoxide rS=O 1.456   1.478 0.022 1 2
GeH germylidene rGeH 1.588   1.610 0.022 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.586 0.022 1 2
As4 Arsenic tetramer rAsAs 2.435   2.459 0.024 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.782 0.024 1 2
SiH3F monofluorosilane rSiF 1.595   1.618 0.024 1 2
SF Monosulfur monofluoride rSF 1.599   1.624 0.024 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.653 0.024 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.601 0.024 1 5
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.879 0.024 1 2
S2 Sulfur diatomic rS=S 1.889   1.914 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.506 0.024 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
SSO Disulfur monoxide rS=S 1.884   1.910 0.026 2 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.951 0.026 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.077 0.026 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.758 0.027 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.692 0.027 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.184 0.027 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.048 0.028 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.562 0.028 1 2
GeF Germanium monofluoride rFGe 1.745   1.774 0.029 1 2
PF2 Phosphorus difluoride rPF 1.579   1.609 0.029 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.964 0.030 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.922 0.031 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.806 0.031 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.686 0.032 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.622 0.032 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.199 0.033 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.095 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.205 0.035 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.171 0.035 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.135 0.040 1 2
Br2 Bromine diatomic rBrBr 2.281   2.321 0.040 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.204 0.040 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.107 0.040 1 2
HNO3 Nitric acid rNO 1.406   1.448 0.042 1 2
MgH magnesium monohydride rMgH 1.730   1.773 0.043 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.692 0.046 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.109 0.050 1 3
AlBr Aluminum monobromide rAlBr 2.295   2.347 0.052 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.410 0.057 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.776 0.062 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.515 0.067 5 6
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.609 0.079 1 2
NaLi lithium sodium rLiNa 2.889   2.976 0.087 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.188 0.107 1 2
180 molecules.