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Release 22May 2022
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CaC Calcium monocarbide rC#Ca 2.302   2.019 -0.282 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.966 -0.111 1 2
F2 Fluorine diatomic rFF 1.412   1.376 -0.036 1 2
CaO Calcium monoxide rOCa 1.822   1.789 -0.033 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.565 -0.031 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
FO Oxygen monofluoride rFO 1.354   1.329 -0.025 1 2
LiOH lithium hydroxide rOH 0.969   0.945 -0.024 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
HNO3 Nitric acid rNO 1.406   1.384 -0.022 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.476 -0.021 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.085 -0.020 1 7
NSe Nitrogen monoselenide rN=Se 1.652   1.632 -0.020 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.680 -0.018 1 3
PN Phosphorus mononitride rP#N 1.491   1.474 -0.017 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.592 -0.015 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.456 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
CN Cyano radical rC#N 1.172   1.157 -0.014 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.140 -0.014 1 2
H2CSe Selenoformaldehyde rC=Se 1.753   1.739 -0.014 1 2
BrO Bromine monoxide rOBr 1.718   1.704 -0.014 1 2
N3 azide radical rNN 1.181   1.167 -0.014 1 2
OCSe Carbonyl selenide rC=O 1.159   1.145 -0.013 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.484 -0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.194 -0.013 1 2
NO+ nitric oxide cation rN=O 1.066   1.053 -0.013 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.240 -0.013 1 2
NaLi lithium sodium rLiNa 2.889   2.876 -0.013 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.961 -0.012 1 2
C8H8 cubane rCH 1.097   1.085 -0.012 1 9
As4 Arsenic tetramer rAsAs 2.435   2.423 -0.012 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.003 -0.012 1 2
PS phosphorus sulfide rP=S 1.900   1.889 -0.011 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.309 -0.011 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.628 -0.011 1 2
B2H6 Diborane rBH 1.200   1.189 -0.011 1 5
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.400 -0.011 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.413 -0.011 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.666 -0.011 1 2
N2 Nitrogen diatomic rN#N 1.098   1.087 -0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.600 -0.010 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.105 -0.010 1 2
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
HeH+ Helium hydride cation rHHe 0.790   0.780 -0.010 1 2
GeO Germanium monoxide rOGe 1.625   1.615 -0.010 1 2
C2H2 Acetylene rC#C 1.203   1.193 -0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.009 -0.009 2 6
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.215 -0.009 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.544 -0.009 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.158 -0.008 1 2
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.008 1 2
CH2CO Ketene rC=O 1.162   1.154 -0.008 2 3
NH4+ ammonium cation rHN 1.029 ±0.000 1.021 -0.008 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.527 -0.008 1 2
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.150 -0.007 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
CH3CH2CH2CH3 Butane rCC 1.531   1.524 -0.007 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.752 -0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.122 -0.006 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.084 -0.006 1 3
C4H8O2 Ethyl acetate rCC 1.515   1.509 -0.006 5 6
CH3CH2CHO Propanal rCC 1.509   1.503 -0.006 2 3
C4H8O2 Ethyl acetate rCO 1.345   1.339 -0.006 2 3
SiS silicon monosulfide rSiS 1.929 ±0.000 1.924 -0.006 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.261 -0.006 1 2
SSO Disulfur monoxide rS=O 1.456   1.451 -0.006 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.456 -0.006 1 2
BO boron monoxide rB=O 1.205   1.199 -0.006 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.730 -0.006 1 2
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C4H8O2 Ethyl acetate rCC 1.508   1.503 -0.005 1 2
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
CH3CH2CHO Propanal rCC 1.523   1.518 -0.005 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.287 -0.005 1 2
CH3NO nitrosomethane rCH 1.094   1.089 -0.005 1 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.505 -0.005 1 2
SSO Disulfur monoxide rS=S 1.884   1.879 -0.005 2 3
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
PO Phosphorus monoxide rP=O 1.476   1.471 -0.005 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.624 -0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.008 -0.004 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.521 -0.004 1 3
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.090 -0.004 4 10
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.691 -0.004 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.087 -0.004 2 5
SF Monosulfur monofluoride rSF 1.599   1.596 -0.003 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.200 -0.003 2 4
C3H6 Cyclopropane rCH 1.083   1.080 -0.003 1 4
OH- hydroxide anion rOH 0.964   0.961 -0.003 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.082 -0.003 1 2
H2O Water rOH 0.958 ±0.000 0.956 -0.002 1 2
SO Sulfur monoxide rS=O 1.481   1.479 -0.002 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
S2 Sulfur diatomic rS=S 1.889   1.888 -0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.090 -0.002 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.135 -0.001 1 2
C3H6 Cyclopropane rCC 1.501   1.500 -0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.280 -0.001 1 2
OH Hydroxyl radical rOH 0.970   0.968 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.343 -0.001 2 3
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.091 -0.001 3 6
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.082 0.000 1 4
NO- nitric oxide anion rN=O 1.258 ±0.010 1.258 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 0.000 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.480 0.000 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.925 0.000 1 4
SiH3Cl chlorosilane rSiH 1.475   1.475 0.001 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.093 0.001 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.710 0.001 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
SiH3F monofluorosilane rSiH 1.476   1.477 0.001 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.935 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.001 1 3
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
HS- mercapto anion rSH 1.343   1.345 0.001 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.857 0.002 1 2
CH3CCH propyne rCH 1.060   1.062 0.002 3 4
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.894 0.002 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.613 0.003 1 2
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
SiH Silylidyne rSiH 1.520   1.523 0.003 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.332 0.003 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.418 0.003 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.770 0.003 1 4
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.278 0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.585 0.004 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.425 0.004 1 2
H2Se Hydrogen selenide rSeH 1.460   1.464 0.004 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.465 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
PF5 Phosphorus pentafluoride rFP 1.577   1.582 0.005 1 5
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.067 0.006 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.320 0.006 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.101 0.006 1 2
C3O2 Carbon suboxide rC=O 1.146   1.152 0.006 2 4
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.600 0.006 1 2
GeF Germanium monofluoride rFGe 1.745   1.751 0.006 1 2
GeH germylidene rGeH 1.588   1.594 0.006 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.511 0.007 1 2
PF2 Phosphorus difluoride rPF 1.579   1.586 0.007 1 2
SiH3F monofluorosilane rSiF 1.595   1.601 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
MgH magnesium monohydride rMgH 1.730   1.737 0.007 1 2
SiF silicon monofluoride rSiF 1.604   1.612 0.008 1 2
SiH2F2 difluorosilane rSiH 1.462   1.470 0.009 1 4
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.655 0.009 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.740 0.009 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.783 0.009 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.675 0.009 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.555 0.010 1 4
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.173 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.069 0.010 1 3
PF5 Phosphorus pentafluoride rPF 1.534   1.544 0.010 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.574 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.666 0.011 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.602 0.012 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.080 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.528 0.014 1 3
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.369 0.016 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.312 0.017 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.548 0.018 1 2
C3O2 Carbon suboxide rC=C 1.251   1.270 0.019 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.041 0.020 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.199 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.751 0.037 1 3
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.137 0.057 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.509 0.061 5 6
194 molecules.