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Average Bond Length Differences by Model Chemistry

Calculated at B1B95/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.989 -0.089 1 2
F2 Fluorine diatomic rFF 1.412   1.384 -0.028 1 2
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.245 -0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.196 -0.011 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.498 -0.010 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.506 -0.009 5 6
As4 Arsenic tetramer rAsAs 2.435   2.426 -0.009 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.744 -0.009 1 2
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.404 -0.007 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.147 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.007 1 2
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
OCSe Carbonyl selenide rC=O 1.159   1.155 -0.003 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.012 -0.003 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.113 -0.003 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.344 -0.001 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.474 -0.001 1 2
CH3CCH propyne rCH 1.096   1.095 -0.001 1 5
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.675 -0.001 1 2
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.534 0.000 1 2
C3H6 Cyclopropane rCC 1.501   1.501 0.000 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 0.000 1 2
CH3CHO Acetaldehyde rCH 1.114   1.114 0.000 1 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.224 0.000 1 2
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
OH- hydroxide anion rOH 0.964   0.964 0.000 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.695 0.000 1 3
CH2CO Ketene rCH 1.083   1.083 0.000 1 4
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.092 0.001 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
C3H8 Propane rCH 1.096   1.098 0.002 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.130 0.002 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.598 0.002 1 2
N2 Nitrogen diatomic rN#N 1.098   1.100 0.002 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
CH3Br methyl bromide rCBr 1.934 ±0.000 1.937 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.094 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.170 0.004 1 2
PN Phosphorus mononitride rP#N 1.491   1.495 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.207 0.004 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.089 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.207 0.004 2 4
OH Hydroxyl radical rOH 0.970   0.974 0.004 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.097 0.005 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.087 0.005 1 4
C2H2 Acetylene rCH 1.063   1.068 0.005 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.558 0.005 1 2
CH3CHO Acetaldehyde rCH 1.086   1.092 0.006 2 5
C3H4 cyclopropene rCH 1.088   1.094 0.006 1 6
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.299 0.007 1 2
CH3CCH propyne rCH 1.060   1.067 0.007 3 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.705 0.007 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.008 1 3
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.093 0.008 2 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.744 0.008 1 2
C3H4 cyclopropene rCH 1.072   1.080 0.008 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.166 0.009 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.086 0.009 1 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.009 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.009 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.338 0.010 1 3
H2Se Hydrogen selenide rSeH 1.460   1.470 0.010 1 2
SiH3F monofluorosilane rSiH 1.476   1.486 0.010 1 3
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.354 0.010 2 3
SiH4 Silane rSiH 1.480 ±0.000 1.490 0.011 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.618 0.011 1 2
SiH3Cl chlorosilane rSiH 1.475   1.486 0.011 1 3
GeO Germanium monoxide rOGe 1.625   1.635 0.011 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.459 0.011 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.095 0.011 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.607 0.012 1 2
PS phosphorus sulfide rP=S 1.900   1.912 0.012 1 2
NaLi lithium sodium rLiNa 2.889   2.901 0.012 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.538 0.013 1 3
AsH3 Arsine rAsH 1.511 ±0.000 1.524 0.013 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.288 0.014 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.653 0.014 1 2
CH Methylidyne rCH 1.120   1.135 0.015 1 2
BrO Bromine monoxide rOBr 1.718   1.733 0.015 1 2
GeH germylidene rGeH 1.588   1.604 0.016 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.775 0.016 1 2
H2 Hydrogen diatomic rHH 0.741   0.758 0.016 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.532 0.017 1 3
PH phosphorus monohydride rPH 1.422   1.440 0.017 1 2
Br2 Bromine diatomic rBrBr 2.281   2.299 0.018 1 2
MgH magnesium monohydride rMgH 1.730   1.748 0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.019 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.443 0.019 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.156 0.020 1 2
SiH Silylidyne rSiH 1.520   1.542 0.022 1 2
S2 Sulfur diatomic rS=S 1.889   1.912 0.022 1 2
SSO Disulfur monoxide rS=S 1.884   1.909 0.025 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.918 0.026 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.015 0.027 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.538 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.804 0.029 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.201 0.031 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.762 0.031 1 2
GeF Germanium monofluoride rFGe 1.745   1.778 0.033 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.197 0.033 1 2
SO Sulfur monoxide rS=O 1.481   1.514 0.033 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.084 0.034 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.564 0.034 1 2
SSO Disulfur monoxide rS=O 1.456   1.492 0.035 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.102 0.041 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.696 0.042 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.111 0.044 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.899 0.045 1 2
SiH3F monofluorosilane rSiF 1.595   1.646 0.051 1 2
PF2 Phosphorus difluoride rPF 1.579   1.631 0.052 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.645 0.055 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.352 0.057 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.506 0.058 5 6
132 molecules.