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Average Bond Length Differences by Model Chemistry

Calculated at QCISD(T)/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   1.094 -0.436 5 13
CaO Calcium monoxide rOCa 1.822   1.686 -0.137 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.002 -0.075 1 2
C2H2O2 Ethanedial rCH 1.132   1.105 -0.027 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.097 -0.020 1 5
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.580 -0.016 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.999 -0.016 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.305 -0.016 1 2
HeH+ Helium hydride cation rHHe 0.790   0.776 -0.014 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.280 -0.012 1 2
CH3CH2CHO Propanal rCH 1.103   1.091 -0.012 1 6
B2H6 Diborane rBH 1.200   1.188 -0.012 1 5
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
HS+ sulfur monohydride cation rSH 1.374   1.366 -0.009 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.965 -0.008 1 2
CH3CH2CHO Propanal rCH 1.105   1.098 -0.007 2 8
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
B2H6 Diborane rBH 1.320   1.315 -0.005 1 3
CH3CHO Acetaldehyde rCH 1.114   1.109 -0.005 1 4
CH3CH2CHO Propanal rCH 1.096   1.091 -0.005 1 5
C5H6 Propellane rCC 1.525 ±0.002 1.521 -0.004 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.592 -0.004 2 5
CH3CCH propyne rCH 1.096   1.092 -0.004 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.086 -0.004 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH2CO Ketene rCH 1.083   1.079 -0.004 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.468 -0.003 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.522 -0.003 1 3
CH3CH2SH ethanethiol rCH 1.095   1.092 -0.003 1 4
C2H2O2 Ethanedial rCC 1.526   1.523 -0.003 1 2
HNO3 Nitric acid rNO 1.406   1.404 -0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.089 -0.002 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.775 -0.002 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.342 -0.002 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.473 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.091 -0.002 4 8
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.093 -0.001 4 10
CH3CH2CH2CH3 Butane rCC 1.531   1.530 -0.001 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.081 -0.001 2 5
CF Fluoromethylidyne rCF 1.276   1.276 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.083 0.000 1 4
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.085 0.000 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.917 0.000 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.267 0.000 1 2
CH3CH2SH ethanethiol rCH 1.092   1.092 0.000 1 5
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.001 1 2
SiH3Cl chlorosilane rSiH 1.475   1.476 0.001 1 3
CH2CHF Ethene, fluoro- rCH 1.082   1.083 0.001 1 4
CH3CH2CHO Propanal rCC 1.509   1.510 0.001 2 3
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.254 0.001 1 2
CH3CH2SH ethanethiol rCH 1.090   1.091 0.001 2 7
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
CH Methylidyne rCH 1.120   1.122 0.002 1 2
OH Hydroxyl radical rOH 0.970   0.971 0.002 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.536 0.002 1 2
O2 Oxygen diatomic rO=O 1.208   1.209 0.002 1 2
C2H2 Acetylene rCH 1.063   1.065 0.002 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.277 0.002 1 2
NO+ nitric oxide cation rN=O 1.066   1.068 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
BF3 Borane, trifluoro- rBF 1.307   1.310 0.003 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.157 0.003 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.003 1 3
CH3CHO Acetaldehyde rCH 1.086   1.089 0.003 2 5
N3 azide radical rNN 1.181   1.184 0.003 1 2
CH2CO Ketene rC=O 1.162   1.165 0.003 2 3
F2 Fluorine diatomic rFF 1.412   1.415 0.003 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.095 0.003 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.086 0.004 1 3
PH phosphorus monohydride rPH 1.422   1.426 0.004 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.425 0.004 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.085 0.004 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.081 0.004 1 3
HS- mercapto anion rSH 1.343   1.348 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.355 0.004 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.333 0.005 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.772 0.005 1 4
CH2CHF Ethene, fluoro- rCH 1.077   1.082 0.005 2 5
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.162 0.005 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.093 0.005 4 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.229 0.005 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.652 0.006 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.121 0.006 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.134 0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.466 0.006 1 2
SiH2F2 difluorosilane rSiH 1.462   1.467 0.006 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.559 0.006 1 2
SiH Silylidyne rSiH 1.520   1.526 0.006 1 2
BO boron monoxide rB=O 1.205   1.211 0.006 1 2
N2 Nitrogen diatomic rN#N 1.098   1.104 0.006 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.455 0.006 1 2
C2H3 vinyl rCH 1.085   1.092 0.007 2 4
PS phosphorus sulfide rP=S 1.900   1.907 0.007 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
H2CS Thioformaldehyde rC=S 1.611   1.618 0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.423 0.008 1 2
PN Phosphorus mononitride rP#N 1.491   1.499 0.008 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.648 0.009 1 2
C3H6 Cyclopropane rCC 1.501   1.510 0.009 1 2
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.864 0.009 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.060 0.009 1 2
H2Se Hydrogen selenide rSeH 1.460   1.469 0.009 1 2
SO Sulfur monoxide rS=O 1.481   1.490 0.009 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.934 0.009 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.617 0.010 1 2
SSO Disulfur monoxide rS=O 1.456   1.466 0.010 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.555 0.010 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.503 0.010 2 3
H2CSe Selenoformaldehyde rC=Se 1.753   1.764 0.011 1 2
PO Phosphorus monoxide rP=O 1.476   1.487 0.011 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.945 0.011 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.442 0.011 1 2
KH Potassium hydride rKH 2.243 ±0.001 2.255 0.012 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.522 0.013 1 2
BrO Bromine monoxide rOBr 1.718   1.731 0.013 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.665 0.013 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.075 0.013 1 2
PF2 Phosphorus difluoride rPF 1.579   1.593 0.014 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.643 0.015 1 2
SF Monosulfur monofluoride rSF 1.599   1.614 0.015 1 2
MgH magnesium monohydride rMgH 1.730   1.745 0.015 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.710 0.015 1 3
SiH3F monofluorosilane rSiF 1.595   1.609 0.015 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.610 0.015 1 2
Si2 Silicon diatomic rSiSi 2.246   2.261 0.015 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.751 0.015 1 2
S2 Sulfur diatomic rS=S 1.889   1.905 0.016 1 2
SSO Disulfur monoxide rS=S 1.884   1.900 0.016 2 3
LiOH lithium hydroxide rLiO 1.582   1.598 0.017 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.084 0.017 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.777 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.006 0.018 1 2
GeH germylidene rGeH 1.588   1.606 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.165 0.019 2 4
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.155 0.019 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.695 0.019 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.948 0.019 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.292 0.020 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.041 0.021 1 2
CuH Copper monohydride rCuH 1.463   1.484 0.021 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.188 0.022 1 2
Br2 Bromine diatomic rBrBr 2.281   2.304 0.023 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.678 0.023 1 2
As4 Arsenic tetramer rAsAs 2.435   2.458 0.023 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.187 0.024 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.588 0.024 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.539 0.024 1 3
C3O2 Carbon suboxide rC=C 1.251   1.278 0.027 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.200 0.029 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.744 0.030 1 3
GeO Germanium monoxide rOGe 1.625   1.655 0.031 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.819 0.044 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.399 0.047 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.588 0.058 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.794 0.063 1 2
NaLi lithium sodium rLiNa 2.889   2.954 0.065 1 2
GeF Germanium monofluoride rFGe 1.745   1.816 0.071 1 2
C4H10O Methyl propyl ether rCH 1.099   1.411 0.312 1 2
170 molecules.