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Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.972 -0.105 1 2
F2 Fluorine diatomic rFF 1.412   1.377 -0.035 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.571 -0.025 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
HNO3 Nitric acid rNO 1.406   1.387 -0.019 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.457 -0.014 1 2
CN Cyano radical rC#N 1.172   1.158 -0.013 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.013 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.685 -0.013 1 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.741 -0.012 1 2
BrO Bromine monoxide rOBr 1.718   1.705 -0.012 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.240 -0.012 1 2
PN Phosphorus mononitride rP#N 1.491   1.479 -0.012 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.595 -0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
O2 Oxygen diatomic rO=O 1.208   1.196 -0.011 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.962 -0.011 1 2
As4 Arsenic tetramer rAsAs 2.435   2.425 -0.010 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.004 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
NO- nitric oxide anion rN=O 1.258 ±0.010 1.248 -0.010 1 2
N2 Nitrogen diatomic rN#N 1.098   1.088 -0.010 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.667 -0.009 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.402 -0.009 1 2
C2H2 Acetylene rC#C 1.203   1.194 -0.009 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.631 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.107 -0.008 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.010 -0.008 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.216 -0.008 1 2
H2CS Thioformaldehyde rC=S 1.611   1.603 -0.008 1 2
CF Fluoromethylidyne rCF 1.276   1.269 -0.007 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.159 -0.007 1 2
GeO Germanium monoxide rOGe 1.625   1.618 -0.007 1 2
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.007 1 2
CH2CO Ketene rC=O 1.162   1.155 -0.007 2 3
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
NaLi lithium sodium rLiNa 2.889   2.883 -0.006 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.509 -0.006 5 6
PS phosphorus sulfide rP=S 1.900   1.894 -0.006 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.502 -0.006 1 2
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.548 -0.005 1 2
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
C4H8O2 Ethyl acetate rCO 1.345   1.340 -0.005 2 3
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.420 -0.004 1 2
B2H6 Diborane rBH 1.320   1.316 -0.004 1 3
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.288 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.755 -0.004 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.153 -0.004 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
CH3CHS Thioacetaldehyde rCH 1.090   1.087 -0.003 2 5
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.693 -0.002 1 3
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.202 -0.001 2 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
C2H2 Acetylene rCH 1.063   1.063 -0.001 1 3
C3H4 cyclopropene rCH 1.088   1.088 0.000 1 6
H2O Water rOH 0.958 ±0.000 0.957 0.000 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.092 0.000 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
SiS silicon monosulfide rSiS 1.929 ±0.000 1.929 0.000 1 2
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.736 0.000 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.345 0.001 2 3
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
Br2 Bromine diatomic rBrBr 2.281   2.282 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.511 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.002 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.649 0.002 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
SSO Disulfur monoxide rS=S 1.884   1.886 0.002 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
SSO Disulfur monoxide rS=O 1.456   1.459 0.003 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.483 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.354 0.003 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
SiH3Cl chlorosilane rSiH 1.475   1.478 0.003 1 3
SiH3F monofluorosilane rSiH 1.476   1.480 0.003 1 3
SF Monosulfur monofluoride rSF 1.599   1.603 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
S2 Sulfur diatomic rS=S 1.889   1.893 0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.453 0.004 1 2
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.005 1 3
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
PH phosphorus monohydride rPH 1.422   1.427 0.005 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.280 0.006 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.774 0.007 1 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
SiH Silylidyne rSiH 1.520   1.528 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.008 1 2
C3O2 Carbon suboxide rC=O 1.146   1.154 0.008 2 4
HCl+ hydrogen chloride cation rHCl 1.315   1.322 0.008 1 2
GeH germylidene rGeH 1.588   1.596 0.008 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.863 0.009 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.901 0.009 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
MgH magnesium monohydride rMgH 1.730   1.739 0.010 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.106 0.010 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.998 0.011 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.588 0.011 1 5
SiH2F2 difluorosilane rSiH 1.462   1.473 0.011 1 4
GeF Germanium monofluoride rFGe 1.745   1.758 0.012 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.075 0.013 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.745 0.014 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.178 0.014 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.528 0.014 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.789 0.014 1 2
PF2 Phosphorus difluoride rPF 1.579   1.594 0.015 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.066 0.015 1 2
SiH3F monofluorosilane rSiF 1.595   1.610 0.016 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.561 0.016 1 4
PF5 Phosphorus pentafluoride rPF 1.534   1.550 0.016 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.550 0.020 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.087 0.020 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.611 0.021 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.373 0.021 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.675 0.021 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.585 0.021 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.616 0.021 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.045 0.024 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.319 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.202 0.032 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.509 0.061 5 6
161 molecules.