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Average Bond Length Differences by Model Chemistry

Calculated at B2PLYP/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   1.090 -0.440 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.987 -0.091 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.611 -0.041 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.567 -0.029 1 2
C2H2O2 Ethanedial rCH 1.132   1.103 -0.029 1 3
CH3CH2CH2CH3 Butane rCH 1.117   1.093 -0.024 1 5
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.307 -0.022 1 4
C4H8O2 Ethyl acetate rCH 1.105   1.084 -0.021 1 7
LiOH lithium hydroxide rOH 0.969   0.949 -0.020 1 3
C5H6 Propellane rCC 1.596 ±0.005 1.578 -0.018 2 5
B2H6 Diborane rBH 1.200   1.183 -0.017 1 5
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.306 -0.015 1 2
F2 Fluorine diatomic rFF 1.412   1.399 -0.013 1 2
CH2NH Methanimine rCH 1.103   1.091 -0.012 1 3
HS+ sulfur monohydride cation rSH 1.374   1.363 -0.012 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.291 -0.011 1 2
C8H8 cubane rCH 1.097   1.086 -0.011 1 9
B2H6 Diborane rBH 1.320   1.310 -0.010 1 3
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
HF+ hydrogen fluoride cation rHF 1.014   1.005 -0.010 1 2
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
C5H6 Propellane rCC 1.525 ±0.002 1.516 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
CH3CH2CHO Propanal rCH 1.096   1.088 -0.008 1 5
HOCl hypochlorous acid rOH 0.973 ±0.002 0.966 -0.008 1 2
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
HeH+ Helium hydride cation rHHe 0.790   0.783 -0.007 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.285 -0.007 1 2
CH3CCH propyne rCH 1.096   1.089 -0.007 1 5
H2CSe Selenoformaldehyde rHC 1.090   1.083 -0.007 1 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.468 -0.007 1 2
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.246 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.528 -0.007 1 2
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.519 -0.006 1 3
CH2CO Ketene rCH 1.083   1.076 -0.006 1 4
BF Boron monofluoride rBF 1.267 ±0.000 1.261 -0.006 1 2
C2H2O2 Ethanedial rCC 1.526   1.520 -0.006 1 2
CH3CHS Thioacetaldehyde rCH 1.098   1.093 -0.005 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.088 -0.005 4 8
CH3CH2CHO Propanal rCC 1.509   1.504 -0.005 2 3
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.089 -0.005 4 10
C4H8O2 Ethyl acetate rCC 1.515   1.510 -0.005 5 6
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.087 -0.004 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.086 -0.004 2 5
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
N3 azide radical rNN 1.181   1.177 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
C3H8 Propane rCH 1.096   1.092 -0.004 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.078 -0.004 2 5
CH3CH2CH2CH3 Butane rCC 1.531   1.527 -0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.095 -0.004 2 6
SiH3F monofluorosilane rSiH 1.476   1.472 -0.004 1 3
CF Fluoromethylidyne rCF 1.276   1.272 -0.004 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.081 -0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.079 -0.004 1 4
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.088 -0.003 2 5
SiH3Cl chlorosilane rSiH 1.475   1.472 -0.003 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.477 -0.003 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.341 -0.003 2 3
KH Potassium hydride rKH 2.243 ±0.001 2.240 -0.003 1 2
BrO Bromine monoxide rOBr 1.718   1.715 -0.003 1 2
CH3CH2CHO Propanal rCC 1.523   1.521 -0.002 1 2
CH Methylidyne rCH 1.120   1.118 -0.002 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.409 -0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.082   1.080 -0.002 1 4
NO Nitric oxide rN=O 1.154 ±0.000 1.152 -0.002 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.222 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.061 -0.002 1 3
C3H4 cyclopropene rCH 1.088   1.086 -0.002 1 6
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.593 -0.002 1 2
H2 Hydrogen diatomic rHH 0.741   0.740 -0.001 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.696 -0.001 1 3
OCSe Carbonyl selenide rC=O 1.159   1.158 -0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.091 -0.001 3 6
PH phosphorus monohydride rPH 1.422   1.421 -0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.086 -0.001 1 2
C2H2 Acetylene rC#C 1.203   1.202 -0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.115 -0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.329 0.000 1 2
NO+ nitric oxide cation rN=O 1.066   1.065 0.000 1 2
CH3CHO Acetaldehyde rCH 1.086   1.086 0.000 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.092 0.000 1 3
CH2CO Ketene rC=O 1.162   1.162 0.000 2 3
HS- mercapto anion rSH 1.343   1.343 0.000 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.082 0.000 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.611 0.000 1 2
CN Cyano radical rC#N 1.172   1.172 0.001 1 2
CH3CCH propyne rCH 1.060   1.061 0.001 3 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.078 0.001 1 3
OH Hydroxyl radical rOH 0.970   0.970 0.001 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.090 0.001 1 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.129 0.001 1 2
C3H4 cyclopropene rCH 1.072   1.073 0.001 2 4
CH3CH2OH Ethanol rCH 1.088   1.089 0.001 1 5
H2CSe Selenoformaldehyde rC=Se 1.753   1.754 0.001 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.086 0.001 2 4
BO boron monoxide rB=O 1.205   1.206 0.001 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.648 0.001 1 2
H2O Water rOH 0.958 ±0.000 0.959 0.001 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.737 0.001 1 2
N2 Nitrogen diatomic rN#N 1.098   1.099 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.316 0.002 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.079 0.002 2 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.090 0.002 4 6
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.555 0.002 1 2
HNO3 Nitric acid rNO 1.406   1.408 0.002 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.095 0.002 1 3
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.463 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.003 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.780 0.003 1 4
SiH2F2 difluorosilane rSiH 1.462   1.464 0.003 1 4
C4H8O2 Ethyl acetate rCO 1.345   1.348 0.003 2 3
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.088 0.004 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.207 0.004 2 4
C2H3 vinyl rCH 1.085   1.089 0.004 2 4
O2 Oxygen diatomic rO=O 1.208   1.212 0.004 1 2
PS phosphorus sulfide rP=S 1.900   1.905 0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.465 0.005 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.162 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.498 0.005 2 3
HBr+ hydrogen bromide cation rHBr 1.448   1.453 0.005 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.026 0.005 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.467 0.005 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.420 0.005 1 2
PN Phosphorus mononitride rP#N 1.491   1.496 0.005 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.714 0.005 1 3
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.773 0.006 1 4
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.427 0.006 1 2
LiOH lithium hydroxide rLiO 1.582   1.588 0.006 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.948 0.006 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.584 0.007 1 5
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.335 0.007 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.358 0.007 1 4
MgH magnesium monohydride rMgH 1.730   1.737 0.007 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.265 0.007 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.519 0.008 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.432 0.008 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.703 0.008 1 3
CH3CH2OH Ethanol rCH 1.086   1.094 0.008 2 8
PO Phosphorus monoxide rP=O 1.476   1.485 0.009 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.685 0.009 1 2
GeH germylidene rGeH 1.588   1.598 0.010 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.520 0.010 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.544 0.010 1 2
SO Sulfur monoxide rS=O 1.481   1.492 0.011 1 2
SSO Disulfur monoxide rS=O 1.456   1.467 0.011 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.639 0.011 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.062 0.011 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.866 0.012 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.903 0.012 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.941 0.012 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.667 0.012 1 2
SF Monosulfur monofluoride rSF 1.599   1.611 0.012 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.000 0.012 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.443 0.012 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.183 0.012 1 2
S2 Sulfur diatomic rS=S 1.889   1.902 0.013 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.577 0.013 1 2
SSO Disulfur monoxide rS=S 1.884   1.897 0.013 2 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.150 0.014 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.653 0.014 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.948 0.014 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.621 0.014 1 2
SiH3F monofluorosilane rSiF 1.595   1.609 0.015 1 2
C3H5 Allyl radical rCH 1.069   1.084 0.015 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.560 0.015 1 4
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.530 0.015 1 3
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.077 0.015 1 2
PF2 Phosphorus difluoride rPF 1.579   1.595 0.016 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.662 0.016 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.775 0.016 1 2
CaO Calcium monoxide rOCa 1.822   1.839 0.016 1 2
C3O2 Carbon suboxide rC=O 1.146   1.163 0.017 2 4
Br2 Bromine diatomic rBrBr 2.281   2.299 0.018 1 2
As4 Arsenic tetramer rAsAs 2.435   2.453 0.018 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.019 1 3
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.086 0.019 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.187 0.021 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.612 0.022 1 2
C3O2 Carbon suboxide rC=C 1.251   1.273 0.022 1 2
NaLi lithium sodium rLiNa 2.889   2.911 0.022 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.118 0.022 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.295 0.023 1 2
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.617 0.023 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.678 0.023 1 2
GeO Germanium monoxide rOGe 1.625   1.648 0.023 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.188 0.024 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.110 0.029 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.325 0.030 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.744 0.030 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.810 0.036 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.773 0.042 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.397 0.044 1 2
GeF Germanium monofluoride rFGe 1.745   1.793 0.048 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.578 0.048 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.510 0.062 5 6
C4H10O Methyl propyl ether rCH 1.099   1.409 0.310 1 2
205 molecules.