return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths

Average Bond Length Differences by Model Chemistry

Calculated at wB97X-D/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.095 -0.435 5 13
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.974 -0.103 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.426 -0.041 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.494 -0.036 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.565 -0.031 2 5
As4 Arsenic tetramer rAsAs 2.435   2.408 -0.027 1 2
F2 Fluorine diatomic rFF 1.412   1.386 -0.026 1 2
C2H2O2 Ethanedial rCH 1.132   1.107 -0.025 1 3
HNO3 Nitric acid rNO 1.406   1.384 -0.022 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.098 -0.019 1 5
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.310 -0.019 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.735 -0.018 1 2
FO Oxygen monofluoride rFO 1.354   1.337 -0.017 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.089 -0.016 1 7
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.519 -0.016 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.459 -0.016 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.483 -0.014 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.307 -0.013 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.458 -0.013 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.513 -0.012 1 2
HeH+ Helium hydride cation rHHe 0.790   0.779 -0.011 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.684 -0.011 1 3
HS+ sulfur monohydride cation rSH 1.374   1.364 -0.011 1 2
CH3CH2CHO Propanal rCH 1.103   1.092 -0.011 1 6
NSe Nitrogen monoselenide rN=Se 1.652   1.642 -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
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.283 -0.009 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.701 -0.008 1 3
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.345 -0.008 1 2
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
PN Phosphorus mononitride rP#N 1.491   1.484 -0.007 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.473 -0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.935 -0.007 1 2
HOCl hypochlorous acid rOH 0.973 ±0.002 0.967 -0.006 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.160 -0.006 1 2
CH3CH2CHO Propanal rCH 1.105   1.099 -0.006 2 8
CH2NH Methanimine rCH 1.103   1.097 -0.006 1 3
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.005 1 2
H2Se Hydrogen selenide rSeH 1.460   1.455 -0.005 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.009 -0.005 1 2
CH3CH2OH Ethanol rCH 1.098   1.093 -0.005 1 6
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.004 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.249 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.418 -0.004 1 2
CH3CH2CHO Propanal rCH 1.096   1.093 -0.003 1 5
CH3CH2CHO Propanal rCH 1.115   1.112 -0.003 3 10
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.009 -0.003 1 2
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.269 -0.003 1 2
N3 azide radical rNN 1.181   1.179 -0.003 1 2
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
H2CSe Selenoformaldehyde rHC 1.090   1.088 -0.002 1 3
O2 Oxygen diatomic rO=O 1.208   1.205 -0.002 1 2
CH3CCH propyne rCH 1.096   1.094 -0.002 1 5
CN Cyano radical rC#N 1.172   1.170 -0.002 1 2
CH3CHO Acetaldehyde rCH 1.114   1.112 -0.002 1 4
CH3CH2CH2CH3 Butane rCC 1.531   1.529 -0.002 1 2
CH2CO Ketene rCH 1.083   1.081 -0.002 1 4
C4H8O2 Ethyl acetate rCC 1.515   1.513 -0.002 5 6
CH3CH2CHO Propanal rCC 1.509   1.507 -0.002 2 3
OCSe Carbonyl selenide rC=O 1.159   1.157 -0.001 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.507 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.263 -0.001 1 2
CH3NO nitrosomethane rCH 1.094   1.093 -0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.097 -0.001 2 6
CH3CH2CHO Propanal rCC 1.523   1.522 -0.001 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.328 -0.001 1 2
NaLi lithium sodium rLiNa 2.889   2.888 -0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.344 -0.001 2 3
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.153 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.093 0.000 4 8
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.525 0.000 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.564 0.000 1 2
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.094 0.000 4 10
AlBr Aluminum monobromide rAlBr 2.295   2.295 0.000 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.511 0.000 1 2
C3H8 Propane rCH 1.096   1.096 0.000 1 4
CH3CHS Thioacetaldehyde rCH 1.090   1.090 0.000 2 5
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.553 0.000 1 2
C2H2 Acetylene rC#C 1.203   1.203 0.000 1 2
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.082 0.001 2 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
GeH germylidene rGeH 1.588   1.590 0.002 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.093 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.919 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.346 0.002 2 3
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.087 0.002 1 2
CH3NO nitrosomethane rCH 1.092   1.094 0.002 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.118 0.002 1 2
PS phosphorus sulfide rP=S 1.900   1.902 0.002 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.599 0.003 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.317 0.003 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.098 0.003 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.716 0.003 1 4
NO+ nitric oxide cation rN=O 1.066   1.069 0.003 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.610 0.003 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.095 0.003 3 6
SiS silicon monosulfide rSiS 1.929 ±0.000 1.932 0.003 1 2
BO boron monoxide rB=O 1.205   1.208 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.701 0.003 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.354 0.003 1 4
CH2CHF Ethene, fluoro- rCH 1.082   1.085 0.003 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.184 0.004 1 3
OH Hydroxyl radical rOH 0.970   0.974 0.004 1 2
N2 Nitrogen diatomic rN#N 1.098   1.102 0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.484 0.004 1 2
CH2CO Ketene rC=O 1.162   1.166 0.004 2 3
SiH3Cl chlorosilane rSiH 1.475   1.479 0.005 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
CH3CHO Acetaldehyde rCH 1.086   1.091 0.005 2 5
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
C4H8O2 Ethyl acetate rC=O 1.203   1.208 0.005 2 4
CF Fluoromethylidyne rCF 1.276   1.281 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
C3H4 cyclopropene rCH 1.072   1.077 0.005 2 4
SiO Silicon monoxide rSiO 1.510 ±0.000 1.515 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.005 1 3
C10H8 naphthalene rC:C 1.410   1.415 0.005 2 3
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.503 0.006 1 2
C2H2+ acetylene cation rCH 1.077 ±0.005 1.082 0.006 1 3
CH3CH2OH Ethanol rCH 1.088   1.094 0.006 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.094 0.006 4 6
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.098 0.006 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.083 0.006 2 5
SiH3F monofluorosilane rSiH 1.476   1.482 0.006 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.281 0.006 1 2
Br2 Bromine diatomic rBrBr 2.281   2.288 0.006 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.646 0.007 1 2
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.335 0.007 1 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.135 0.007 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.467 0.007 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.431 0.007 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.275 0.008 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.165 0.008 1 2
GeO Germanium monoxide rOGe 1.625   1.633 0.008 1 2
C2H3 vinyl rCH 1.085   1.093 0.008 2 4
PH phosphorus monohydride rPH 1.422   1.431 0.008 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.783 0.009 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.656 0.009 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.471 0.009 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.502 0.009 2 3
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
HS- mercapto anion rSH 1.343   1.353 0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.514 0.010 1 2
SiH Silylidyne rSiH 1.520   1.530 0.010 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.665 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.770 0.011 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.747 0.011 1 2
OH- hydroxide anion rOH 0.964   0.975 0.011 1 2
CH Methylidyne rCH 1.120   1.131 0.011 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.095 0.011 1 2
SSO Disulfur monoxide rS=S 1.884   1.896 0.012 2 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.526 0.012 1 3
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.867 0.012 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.270 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.659 0.013 1 2
LiOH lithium hydroxide rLiO 1.582   1.594 0.013 1 2
PO Phosphorus monoxide rP=O 1.476   1.489 0.013 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.669 0.014 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.791 0.014 1 4
BH Boron monohydride rBH 1.232   1.246 0.014 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.591 0.014 1 5
SiH2F2 difluorosilane rSiH 1.462   1.476 0.014 1 4
SSO Disulfur monoxide rS=O 1.456   1.471 0.014 1 2
S2 Sulfur diatomic rS=S 1.889   1.904 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.152 0.016 1 2
SiH3F monofluorosilane rSiF 1.595   1.610 0.016 1 2
GeF Germanium monofluoride rFGe 1.745   1.761 0.016 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.067 0.016 1 2
SF Monosulfur monofluoride rSF 1.599   1.616 0.016 1 2
BrO Bromine monoxide rOBr 1.718   1.735 0.017 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.646 0.018 1 2
C3O2 Carbon suboxide rC=O 1.146   1.164 0.018 2 4
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.078 0.019 1 3
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.750 0.019 1 2
MgH magnesium monohydride rMgH 1.730   1.749 0.019 1 2
SiF silicon monofluoride rSiF 1.604   1.624 0.019 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.615 0.019 1 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.053 0.020 1 4
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.081 0.020 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.191 0.020 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.694 0.021 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.912 0.021 1 2
SO Sulfur monoxide rS=O 1.481   1.502 0.021 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.611 0.021 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.089 0.022 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.187 0.023 1 2
PF2 Phosphorus difluoride rPF 1.579   1.602 0.023 1 2
C3O2 Carbon suboxide rC=C 1.251   1.276 0.025 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.458 0.027 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.563 0.029 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.640 0.030 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.697 0.031 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.581 0.036 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.581 0.042 1 5
KH Potassium hydride rKH 2.243 ±0.001 2.284 0.042 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.647 0.044 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.076 0.056 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.138 0.057 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.771 0.057 1 3
C4H8O2 Ethyl acetate rCO 1.448   1.513 0.065 5 6
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.687 0.093 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.407 0.106 1 2
CaO Calcium monoxide rOCa 1.822   2.015 0.193 1 2
C4H10O Methyl propyl ether rCH 1.099   1.401 0.302 1 2
226 molecules.