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Average Bond Length Differences by Model Chemistry

Calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.092 -0.438 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.996 -0.082 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.574 -0.022 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.095 -0.022 1 5
LiOH lithium hydroxide rOH 0.969   0.948 -0.021 1 3
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.304 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.998 -0.017 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.582 -0.014 2 5
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
B2H6 Diborane rBH 1.200   1.187 -0.013 1 5
CH3CH2CHO Propanal rCH 1.103   1.090 -0.013 1 6
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
HS+ sulfur monohydride cation rSH 1.374   1.365 -0.010 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.515 -0.010 1 2
HNO3 Nitric acid rNO 1.406   1.396 -0.010 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.964 -0.009 1 2
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
C2H2O2 Ethanedial rCC 1.526   1.518 -0.008 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.770 -0.007 1 4
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
HSe Selenium monohydride rSeH 1.475 ±0.010 1.469 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3CCH propyne rCH 1.096   1.090 -0.006 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.085 -0.006 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.006 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.529 -0.006 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.526 -0.005 1 2
CF Fluoromethylidyne rCF 1.276   1.271 -0.005 1 2
CH2CO Ketene rCH 1.083   1.077 -0.005 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.520 -0.005 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.149 -0.004 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.263 -0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.505 -0.004 2 3
OCSe Carbonyl selenide rC=O 1.159   1.155 -0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.090 -0.003 4 8
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.088 -0.003 1 2
SiH3F monofluorosilane rSiH 1.476   1.473 -0.003 1 3
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.341 -0.003 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.091 -0.003 4 10
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.080 -0.002 2 5
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.155 -0.002 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
SiH3Cl chlorosilane rSiH 1.475   1.473 -0.002 1 3
O2 Oxygen diatomic rO=O 1.208   1.206 -0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.084 -0.001 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.251 -0.001 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.696 -0.001 1 3
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.114 -0.001 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.766 -0.001 1 4
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.916 -0.001 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.081 -0.001 1 4
HCl+ hydrogen chloride cation rHCl 1.315   1.314 -0.001 1 2
NO+ nitric oxide cation rN=O 1.066   1.066 0.000 1 2
BF3 Borane, trifluoro- rBF 1.307   1.307 0.000 1 2
H2O Water rOH 0.958 ±0.000 0.958 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
OH Hydroxyl radical rOH 0.970   0.970 0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.422 0.001 1 2
BO boron monoxide rB=O 1.205   1.206 0.001 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.352 0.001 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.001 1 2
CH3CHO Acetaldehyde rCH 1.086   1.087 0.001 2 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.554 0.001 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.330 0.001 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.226 0.002 1 2
F2 Fluorine diatomic rFF 1.412   1.414 0.002 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.094 0.002 1 3
C2H2+ acetylene cation rCH 1.077 ±0.005 1.079 0.002 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.927 0.002 1 4
PH phosphorus monohydride rPH 1.422   1.425 0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.131 0.003 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.642 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
HS- mercapto anion rSH 1.343   1.346 0.003 1 2
SiH2F2 difluorosilane rSiH 1.462   1.464 0.003 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.756 0.003 1 2
CH3CCH propyne rCH 1.060   1.063 0.003 3 4
LiNH2 lithium amide rLiN 1.736 ±0.003 1.739 0.003 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.091 0.003 4 6
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.080 0.003 2 5
NSe Nitrogen monoselenide rN=Se 1.652   1.655 0.004 1 2
H2CS Thioformaldehyde rC=S 1.611   1.614 0.004 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.054 0.004 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.452 0.004 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.938 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.102 0.004 1 2
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
NaLi lithium sodium rLiNa 2.889   2.893 0.004 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.859 0.004 1 2
SiH Silylidyne rSiH 1.520   1.525 0.005 1 2
C2H2 Acetylene rC#C 1.203   1.207 0.005 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.089 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
PN Phosphorus mononitride rP#N 1.491   1.496 0.005 1 2
C2H3 vinyl rCH 1.085   1.090 0.005 2 4
LiOH lithium hydroxide rLiO 1.582   1.587 0.005 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
SO Sulfur monoxide rS=O 1.481   1.486 0.005 1 2
SSO Disulfur monoxide rS=O 1.456   1.462 0.005 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
PO Phosphorus monoxide rP=O 1.476   1.482 0.007 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.027 0.007 1 2
BrO Bromine monoxide rOBr 1.718   1.724 0.007 1 2
GeH germylidene rGeH 1.588   1.595 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.518 0.007 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.518 0.008 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.439 0.008 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.069 0.008 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.172 0.009 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.253 0.010 1 2
SF Monosulfur monofluoride rSF 1.599   1.610 0.011 1 2
PF2 Phosphorus difluoride rPF 1.579   1.590 0.011 1 2
SSO Disulfur monoxide rS=S 1.884   1.895 0.011 2 3
SiH3F monofluorosilane rSiF 1.595   1.605 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.147 0.011 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.640 0.012 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.079 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.901 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
Br2 Bromine diatomic rBrBr 2.281   2.294 0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.942 0.013 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.001 0.013 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.366 0.014 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.180 0.014 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.773 0.014 1 2
GeO Germanium monoxide rOGe 1.625   1.639 0.014 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.529 0.014 1 3
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.110 0.015 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.578 0.015 1 2
C3O2 Carbon suboxide rC=O 1.146   1.161 0.015 2 4
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.747 0.016 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.607 0.017 1 2
C3H5 Allyl radical rCH 1.069   1.086 0.017 1 2
GeF Germanium monofluoride rFGe 1.745   1.763 0.018 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.674 0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.020 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.551 0.021 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.735 0.021 1 3
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
CuH Copper monohydride rCuH 1.463   1.489 0.026 1 2
CaO Calcium monoxide rOCa 1.822   1.855 0.033 1 2
C4H10O Methyl propyl ether rCH 1.099   1.407 0.308 1 2
163 molecules.