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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C4H10O Methyl propyl ether rCC 1.530   1.098 -0.432 5 13
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.389 -0.141 1 2
LiOH lithium hydroxide rLiO 1.582   1.542 -0.040 1 2
C2H2O2 Ethanedial rCH 1.132   1.102 -0.030 1 3
LiNH2 lithium amide rLiN 1.736 ±0.003 1.706 -0.030 1 2
NH3BF3 Amminetrifluoroboron rBN 1.673   1.648 -0.025 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.539 -0.024 1 2
CH3CH2CH2CH3 Butane rCH 1.117   1.101 -0.016 1 5
C4H8O2 Ethyl acetate rCH 1.105   1.091 -0.014 1 7
HeH+ Helium hydride cation rHHe 0.790   0.779 -0.011 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.067 -0.010 1 2
LiOH lithium hydroxide rOH 0.969   0.959 -0.010 1 3
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
CH3CH2CHO Propanal rCH 1.115   1.108 -0.007 3 10
CH3CHO Acetaldehyde rCH 1.114   1.107 -0.007 1 4
C8H8 cubane rCH 1.097   1.090 -0.007 1 9
B2H6 Diborane rBH 1.200   1.194 -0.006 1 5
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
CH2NH Methanimine rCH 1.103   1.099 -0.004 1 3
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
NH4+ ammonium cation rHN 1.029 ±0.000 1.025 -0.004 1 2
CH3CH2OH Ethanol rCH 1.098   1.095 -0.003 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.470 -0.001 1 2
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.090 -0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.090 0.000 1 3
CH3CH2CHO Propanal rCH 1.096   1.096 0.000 1 5
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CH2CO Ketene rCH 1.083   1.083 0.001 1 4
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.086 0.001 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.092 0.001 2 5
CH3NO nitrosomethane rCH 1.094   1.095 0.001 1 4
CH3CHS Thioacetaldehyde rCH 1.098   1.099 0.001 2 6
CH3CHFCH3 2-Fluoropropane rCH 1.093 ±0.006 1.095 0.002 4 8
CH3CHFCH3 2-Fluoropropane rCH 1.094 ±0.005 1.096 0.002 4 10
C2H2O2 Ethanedial rCC 1.526   1.528 0.002 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.092 0.002 2 5
CH2CHF Ethene, fluoro- rCH 1.082   1.084 0.002 1 4
C2H2ClF 1-chloro-1-fluoroethylene rCH 1.082 ±0.001 1.085 0.003 2 5
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.102 0.003 2 6
C4H8 cyclobutane rCH 1.093   1.097 0.003 1 5
C2H2 Acetylene rCH 1.063   1.067 0.004 1 3
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
C3H8 Propane rCH 1.096   1.100 0.004 1 4
CH3NO nitrosomethane rCH 1.092   1.096 0.004 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.092   1.096 0.004 1 3
NaLi lithium sodium rLiNa 2.889   2.893 0.004 1 2
C3H4 cyclopropene rCH 1.088   1.092 0.004 1 6
C4H8 cyclobutane rCH 1.091   1.095 0.004 1 6
C4H8O2 Ethyl acetate rCC 1.508   1.513 0.005 1 2
CH3CHS Thioacetaldehyde rCH 1.089   1.094 0.005 1 4
CH3CCH propyne rCH 1.060   1.065 0.005 3 4
C2H5I Ethyl iodide rHC 1.093   1.099 0.006 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.088 0.006 1 3
C3H4 cyclopropene rCH 1.072   1.078 0.006 2 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.083 0.006 1 3
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.099 0.007 3 6
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.092 0.007 2 4
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.091 0.007 1 2
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
CH2CHF Ethene, fluoro- rCH 1.077   1.085 0.008 2 5
CH3CH2OH Ethanol rCH 1.088   1.097 0.009 1 5
CH3CHFCH3 2-Fluoropropane rCH 1.088 ±0.006 1.097 0.009 4 6
C2H3 vinyl rCH 1.085   1.095 0.010 2 4
SbH3 Stibine rSbH 1.700 ±0.000 1.711 0.011 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.011 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.526 0.011 5 6
HOCl hypochlorous acid rOH 0.973 ±0.002 0.985 0.011 1 2
CH3CH2CHO Propanal rCC 1.509   1.521 0.012 2 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.548 0.012 1 2
C3F6 hexafluoropropene rC=C 1.329 ±0.003 1.341 0.012 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.027 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
H2O Water rOH 0.958 ±0.000 0.971 0.013 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.494 0.014 1 2
C2H2 Acetylene rC#C 1.203   1.217 0.014 1 2
HOI Hypoiodous acid rOH 0.967 ±0.008 0.981 0.014 1 3
CH3CH2CHO Propanal rCC 1.523   1.538 0.015 1 2
CH3CH2CH2CH3 Butane rCC 1.531   1.546 0.015 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.268 0.015 1 2
CrH Chromium hydride rHCr 1.655 ±0.001 1.672 0.017 1 2
GeO Germanium monoxide rOGe 1.625   1.643 0.019 1 2
ICN Cyanogen iodide rC#N 1.160 ±0.000 1.180 0.019 2 3
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.715 0.020 1 3
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.535 0.021 1 3
CH2I2 Diiodomethane rCH 1.066 ±0.015 1.087 0.021 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.938 0.021 1 2
C10H8 naphthalene rC:C 1.410   1.433 0.023 2 3
CN Cyano radical rC#N 1.172   1.194 0.023 1 2
OH Hydroxyl radical rOH 0.970   0.992 0.023 1 2
ICN Cyanogen iodide rCI 1.992 ±0.000 2.016 0.024 1 2
F2 Fluorine diatomic rFF 1.412   1.436 0.024 1 2
SiH3Cl chlorosilane rSiH 1.475   1.500 0.025 1 3
OCSe Carbonyl selenide rC=O 1.159   1.184 0.025 1 2
SiH3F monofluorosilane rSiH 1.476   1.501 0.025 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.560 0.025 1 2
BO boron monoxide rB=O 1.205   1.230 0.025 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.519 0.026 2 3
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.523 0.026 1 2
HNO3 Nitric acid rNO 1.406   1.432 0.026 1 2
B2H6 Diborane rBH 1.320   1.346 0.026 1 3
SiH4 Silane rSiH 1.480 ±0.000 1.507 0.027 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.494 0.027 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.538 0.027 1 2
C3F6 hexafluoropropene rCF 1.329 ±0.003 1.357 0.028 1 4
H2CSe Selenoformaldehyde rC=Se 1.753   1.782 0.029 1 2
CH Methylidyne rCH 1.120   1.149 0.029 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.504 0.029 1 2
SiH2F2 difluorosilane rSiH 1.462   1.492 0.031 1 4
H2Te Hydrogen Telluride rHTe 1.651 ±0.000 1.683 0.031 1 2
C3H6 Cyclopropane rCC 1.501   1.533 0.032 1 2
BH Boron monohydride rBH 1.232   1.264 0.032 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.147 0.032 1 2
C5H6 Propellane rCC 1.525 ±0.002 1.557 0.032 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.742 0.033 1 3
N2 Nitrogen diatomic rN#N 1.098   1.130 0.033 1 2
H2Cl+ dihydrogen monochloride cation rHCl 1.321 ±0.000 1.354 0.034 1 2
C3O2 Carbon suboxide rC=C 1.251   1.285 0.034 1 2
OH- hydroxide anion rOH 0.964   0.998 0.034 1 2
CH2CO Ketene rC=O 1.162   1.197 0.035 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.163 0.035 1 2
N3 azide radical rNN 1.181   1.216 0.035 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.809 0.035 1 2
TeH Telluryl radical rHTe 1.656 ±0.000 1.692 0.036 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.447 0.036 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.381 0.036 2 3
H2Se Hydrogen selenide rSeH 1.460   1.498 0.038 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.498 0.038 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.487 0.038 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.453 0.038 1 2
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.564 0.039 1 3
NO+ nitric oxide cation rN=O 1.066   1.106 0.040 1 2
MgH magnesium monohydride rMgH 1.730   1.771 0.041 1 2
C4H8O2 Ethyl acetate rC=O 1.203   1.244 0.041 2 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.897 0.042 1 2
HS+ sulfur monohydride cation rSH 1.374   1.417 0.043 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.197 0.044 1 2
GeH germylidene rGeH 1.588   1.632 0.044 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.066 0.046 1 2
C3O2 Carbon suboxide rC=O 1.146   1.193 0.047 2 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.723 0.047 1 2
KrH+ Protonated Krypton rHKr 1.421 ±0.000 1.468 0.047 1 2
FO Oxygen monofluoride rFO 1.354   1.402 0.048 1 2
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.392 0.048 2 3
CI4 tetraiodomethane rCI 2.157 ±0.010 2.206 0.049 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.324 0.050 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.342 0.050 1 2
O2 Oxygen diatomic rO=O 1.208   1.258 0.051 1 2
PN Phosphorus mononitride rP#N 1.491   1.543 0.052 1 2
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.405 0.052 1 2
PH phosphorus monohydride rPH 1.422   1.476 0.054 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.996 0.054 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.369 0.054 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.786 0.055 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.236 0.056 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.981 0.056 1 4
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.609 0.056 1 2
SiH Silylidyne rSiH 1.520   1.577 0.057 1 2
HS- mercapto anion rSH 1.343   1.401 0.058 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.563 0.059 1 2
H2CS Thioformaldehyde rC=S 1.611   1.670 0.059 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.326 0.059 1 2
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.389 0.061 1 3
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.413 0.062 1 4
LiI Lithium Iodide rLiI 2.392 ±0.000 2.454 0.062 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.997 0.063 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.234 0.063 1 2
C5H6 Propellane rCC 1.596 ±0.005 1.661 0.065 2 5
NO- nitric oxide anion rN=O 1.258 ±0.010 1.323 0.065 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.717 0.065 1 2
GeS Germanium monosulfide rS=Ge 2.012 ±0.000 2.078 0.066 1 2
HOI Hypoiodous acid rOI 1.994 ±0.000 2.064 0.070 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.736 0.071 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.581 0.071 1 2
GeF Germanium monofluoride rFGe 1.745   1.817 0.072 1 2
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.719 0.072 1 2
TeO Tellurium monoxide rO=Te 1.825   1.900 0.075 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.843 0.076 1 4
CF Fluoromethylidyne rCF 1.276   1.352 0.076 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.526 0.078 5 6
GeBr4 Germanium tetrabromide rGeBr 2.272 ±0.001 2.355 0.083 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.349 0.084 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.726 0.086 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.698 0.091 1 2
As4 Arsenic tetramer rAsAs 2.435   2.530 0.095 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.262 0.096 1 2
He2+ helium diatomic cation rHeHe 1.081 ±0.001 1.178 0.097 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.752 0.098 1 2
SiI4 silicon tetraiodide rSiI 2.432 ±0.005 2.530 0.098 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 2.030 0.101 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.011 1.563 0.101 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.598 0.101 1 2
C2H6O2S Dimethyl sulfone rCS 1.777 ±0.006 1.880 0.103 1 4
PO Phosphorus monoxide rP=O 1.476   1.582 0.107 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.866 0.107 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.538 0.114 1 2
HOCl hypochlorous acid rClO 1.697 ±0.001 1.814 0.117 1 3
PF5 Phosphorus pentafluoride rFP 1.577   1.702 0.125 1 5
Br2 Bromine diatomic rBrBr 2.281   2.406 0.125 1 2
XeF2 Xenon difluoride rFXe 1.974 ±0.000 2.100 0.126 1 2
PS phosphorus sulfide rP=S 1.900   2.027 0.127 1 2
SiH3F monofluorosilane rSiF 1.595   1.722 0.127 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.291 0.127 1 2
AlI Aluminum monoiodide rAlI 2.537 ±0.000 2.666 0.128 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.844 0.130 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.723 0.133 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.762 0.134 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.291 0.134 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.230 0.134 1 2
BrO Bromine monoxide rOBr 1.718   1.854 0.136 1 2
SiF silicon monofluoride rSiF 1.604   1.743 0.138 1 2
IO Iodine monoxide rIO 1.868 ±0.004 2.007 0.140 1 2
XeF4 Xenon tetrafluoride rFXe 1.935 ±0.000 2.075 0.140 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.174 0.141 1 4
SO Sulfur monoxide rS=O 1.481   1.623 0.142 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.194 0.144 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.742 0.146 1 2
SF Monosulfur monofluoride rSF 1.599   1.749 0.150 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.286 0.150 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.446 0.151 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.686 0.152 1 2
PF2 Phosphorus difluoride rPF 1.579   1.734 0.155 1 2
S2 Sulfur diatomic rS=S 1.889   2.046 0.157 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.771 0.160 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.807 0.161 1 2
SSO Disulfur monoxide rS=O 1.456   1.626 0.170 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.233 0.171 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.239 0.172 1 2
CaC Calcium monocarbide rC#Ca 2.302   2.478 0.177 1 2
SSO Disulfur monoxide rS=S 1.884   2.064 0.180 2 3
CaO Calcium monoxide rOCa 1.822   2.002 0.180 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.896 0.183 1 4
SOF4 Sulfur tetrafluoride oxide rFS 1.596 ±0.003 1.782 0.186 1 3
Cl2+ chlorine diatomic cation rClCl 1.892   2.083 0.191 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.251 0.193 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.741 0.196 1 4
KH Potassium hydride rKH 2.243 ±0.001 2.456 0.214 1 2
SOF4 Sulfur tetrafluoride oxide rFS 1.539 ±0.003 1.767 0.228 1 5
CaBr Calcium monobromide rCaBr 2.594 ±0.000 2.824 0.230 1 2
C2H6O2S Dimethyl sulfone rS=O 1.431 ±0.004 1.664 0.233 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.845 0.242 1 3
C4H10O Methyl propyl ether rCH 1.099   1.447 0.348 1 2
243 molecules.