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 M06-2X/daug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Na2 Sodium diatomic rNaNa 3.079   2.962 -0.117 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.989 -0.088 1 2
NaLi lithium sodium rLiNa 2.889   2.839 -0.050 1 2
F2 Fluorine diatomic rFF 1.412   1.371 -0.041 1 2
HNO3 Nitric acid rNO 1.406   1.379 -0.027 1 2
C2H2O2 Ethanedial rCH 1.132   1.110 -0.022 1 3
O2 Oxygen diatomic rO=O 1.208   1.192 -0.015 1 2
C4H8O2 Ethyl acetate rCH 1.105   1.090 -0.015 1 7
NO Nitric oxide rN=O 1.154 ±0.000 1.143 -0.010 1 2
CN Cyano radical rC#N 1.172   1.163 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
OCSe Carbonyl selenide rC=O 1.159   1.151 -0.008 1 2
CH3CH2CHO Propanal rCH 1.103   1.095 -0.008 1 6
H2CSe Selenoformaldehyde rC=Se 1.753   1.745 -0.008 1 2
B2H6 Diborane rBH 1.200   1.193 -0.007 1 5
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.006 1 2
C8H8 cubane rCH 1.097   1.092 -0.005 1 9
HOCl hypochlorous acid rOH 0.973 ±0.002 0.968 -0.005 1 2
CH2NH Methanimine rCH 1.103   1.098 -0.005 1 3
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.407 -0.004 1 2
C4H8O2 Ethyl acetate rCC 1.508   1.504 -0.004 1 2
CH3CH2CHO Propanal rCH 1.105   1.101 -0.004 2 8
NO- nitric oxide anion rN=O 1.258 ±0.010 1.254 -0.004 1 2
CH3CH2CHO Propanal rCC 1.509   1.506 -0.003 2 3
As4 Arsenic tetramer rAsAs 2.435   2.432 -0.003 1 2
C4H8O2 Ethyl acetate rCC 1.515   1.512 -0.003 5 6
HF+ hydrogen fluoride cation rHF 1.014   1.012 -0.003 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH3CH2CHO Propanal rCC 1.523   1.520 -0.003 1 2
PN Phosphorus mononitride rP#N 1.491   1.488 -0.002 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.532 -0.002 1 2
CH3CH2OH Ethanol rCH 1.098   1.096 -0.002 1 6
CH3CH2CHO Propanal rCH 1.115   1.113 -0.002 3 10
B2H6 Diborane rBH 1.320   1.318 -0.002 1 3
CH2CO Ketene rC=O 1.162   1.160 -0.002 2 3
HSe Selenium monohydride rSeH 1.475 ±0.010 1.474 -0.001 1 2
CH3CH2CHO Propanal rCH 1.096   1.095 -0.001 1 5
C2H2+ acetylene cation rC=C 1.253 ±0.001 1.252 -0.001 1 2
C2H2O2 Ethanedial rCC 1.526   1.525 -0.001 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.675 -0.001 1 2
CH3CHO Acetaldehyde rCH 1.114   1.113 -0.001 1 4
CH3CCH propyne rCH 1.096   1.096 0.000 1 5
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 0.000 1 2
N2 Nitrogen diatomic rN#N 1.098   1.098 0.000 1 2
CH2CO Ketene rCH 1.083   1.083 0.001 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.597 0.001 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.225 0.001 1 2
C4H8O2 Ethyl acetate rCO 1.345   1.346 0.001 2 3
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
CF Fluoromethylidyne rCF 1.276   1.278 0.001 1 2
H2CSe Selenoformaldehyde rHC 1.090   1.092 0.002 1 3
CH3CHS Thioacetaldehyde rCH 1.098   1.100 0.002 2 6
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
C3H8 Propane rCH 1.096   1.098 0.002 1 4
HOCl hypochlorous acid rClO 1.697 ±0.001 1.700 0.003 1 3
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.169 0.003 1 2
C3H6 Cyclopropane rCH 1.083   1.086 0.003 1 4
CHF3 Methane, trifluoro- rCH 1.091 ±0.014 1.094 0.003 1 2
CH3CHS Thioacetaldehyde rCH 1.090   1.093 0.003 2 5
CH3CHClCH3 Propane, 2-chloro- rCH 1.091   1.094 0.003 2 5
C4H8O2 Ethyl acetate rC=O 1.203   1.206 0.003 2 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.611 0.004 1 2
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.103 0.004 2 6
C3H6 Cyclopropane rCC 1.501   1.505 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.004 1 2
H2O Water rOH 0.958 ±0.000 0.962 0.004 1 2
SCSe Carbon sulfide selenide rC=S 1.553 ±0.002 1.557 0.004 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
LiNH2 lithium amide rLiN 1.736 ±0.003 1.740 0.004 1 2
CH2Cl2 Methylene chloride rCH 1.085 ±0.002 1.090 0.005 1 2
SCSe Carbon sulfide selenide rC=Se 1.695 ±0.002 1.700 0.005 1 3
HSiCl Chlorosilylene rSiH 1.525 ±0.005 1.530 0.005 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.930 0.005 1 4
C3H4 cyclopropene rCH 1.088   1.093 0.005 1 6
OH Hydroxyl radical rOH 0.970   0.975 0.006 1 2
CH3CHClCH3 Propane, 2-chloro- rCH 1.092   1.098 0.006 3 6
CH2CHF Ethene, fluoro- rCH 1.082   1.088 0.006 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.601 0.006 1 2
SiH3F monofluorosilane rSiH 1.476   1.483 0.006 1 3
SiH3Cl chlorosilane rSiH 1.475   1.482 0.007 1 3
CH3CHO Acetaldehyde rCH 1.086   1.093 0.007 2 5
C2H2 Acetylene rCH 1.063   1.070 0.007 1 3
CH Methylidyne rCH 1.120   1.127 0.007 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.008 1 2
CH3CH2OH Ethanol rCH 1.088   1.096 0.008 1 5
CH3Br methyl bromide rCH 1.082 ±0.001 1.091 0.008 1 3
CH3CHS Thioacetaldehyde rCH 1.089   1.098 0.009 1 4
NH2SH Thiohydroxylamine rSH 1.344 ±0.029 1.353 0.009 2 3
CH3CSNH2 Ethanethioamide rC=S 1.647 ±0.002 1.656 0.009 1 2
CH3CCH propyne rCH 1.060   1.069 0.009 3 4
SeO Selenium monoxide rSeO 1.639 ±0.001 1.648 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
GeO Germanium monoxide rOGe 1.625   1.634 0.009 1 2
C3H4 cyclopropene rCH 1.072   1.081 0.009 2 4
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.094 0.009 2 4
CH3Br methyl bromide rCBr 1.934 ±0.000 1.943 0.009 1 2
CH2F2 Methane, difluoro- rCF 1.351 ±0.001 1.360 0.009 1 4
CHF3 Methane, trifluoro- rCF 1.328 ±0.003 1.338 0.010 1 3
CH2CHF Ethene, fluoro- rCH 1.077   1.087 0.010 2 5
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.769 0.010 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.719 0.010 1 3
PS phosphorus sulfide rP=S 1.900   1.910 0.010 1 2
CH2Cl2 Methylene chloride rCCl 1.767 ±0.002 1.777 0.010 1 4
C2H2+ acetylene cation rCH 1.077 ±0.005 1.087 0.011 1 3
H2Se Hydrogen selenide rSeH 1.460   1.471 0.011 1 2
PH phosphorus monohydride rPH 1.422   1.434 0.011 1 2
SiH Silylidyne rSiH 1.520   1.532 0.011 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.426 0.011 1 2
CH2F2 Methane, difluoro- rCH 1.084 ±0.003 1.095 0.011 1 2
SeCl2 Selenium Dichloride rClSe 2.157 ±0.003 2.169 0.012 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.460 0.012 1 2
C3O2 Carbon suboxide rC=O 1.146   1.158 0.012 2 4
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.304 0.012 1 2
H2 Hydrogen diatomic rHH 0.741   0.754 0.013 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.576 0.013 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.437 0.013 1 2
SiH2F2 difluorosilane rSiH 1.462   1.474 0.013 1 4
GeH germylidene rGeH 1.588   1.602 0.014 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.525 0.014 1 2
CH3CH2OH Ethanol rCH 1.086   1.101 0.015 2 8
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.015 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.945 0.016 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.284 0.017 1 2
MgH magnesium monohydride rMgH 1.730   1.748 0.018 1 2
BrO Bromine monoxide rOBr 1.718   1.736 0.018 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.333 0.019 1 2
Br2 Bromine diatomic rBrBr 2.281   2.301 0.020 1 2
SSO Disulfur monoxide rS=S 1.884   1.904 0.020 2 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.042 0.021 1 2
S2 Sulfur diatomic rS=S 1.889   1.911 0.022 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.533 0.023 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.159 0.023 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.915 0.023 1 2
GeH3F monofluorogermane rGeH 1.515 ±0.000 1.539 0.025 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.800 0.025 1 2
SSO Disulfur monoxide rS=O 1.456   1.485 0.029 1 2
SO Sulfur monoxide rS=O 1.481   1.510 0.029 1 2
PF5 Phosphorus pentafluoride rFP 1.577   1.606 0.029 1 5
C3O2 Carbon suboxide rC=C 1.251   1.281 0.030 1 2
GeH3F monofluorogermane rGeF 1.731 ±0.000 1.761 0.030 1 2
SF Monosulfur monofluoride rSF 1.599   1.630 0.031 1 2
GeF Germanium monofluoride rFGe 1.745   1.777 0.032 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.678 0.032 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.020 0.032 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.203 0.033 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.687 0.033 1 2
SiBr+ Silicon monobromide cation rSiBr 2.095 ±0.000 2.134 0.038 1 2
PF5 Phosphorus pentafluoride rPF 1.534   1.573 0.039 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.090 0.040 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
AlNC Aluminum isocyanide rAlN 1.855 ±0.005 1.900 0.045 1 2
SiCl Clorosilylidyne rSiCl 2.061 ±0.000 2.107 0.046 1 2
GeCl Germanium monochloride rClGe 2.164 ±0.000 2.211 0.047 1 2
PF2 Phosphorus difluoride rPF 1.579   1.627 0.048 1 2
SiH3F monofluorosilane rSiF 1.595   1.643 0.049 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.579 0.049 1 2
HSiCl Chlorosilylene rSiCl 2.067 ±0.003 2.117 0.050 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.642 0.052 1 2
C4H8O2 Ethyl acetate rCO 1.448   1.512 0.064 5 6
GaBr Gallium monobromide rGaBr 2.352 ±0.000 2.417 0.065 1 2
AlBr Aluminum monobromide rAlBr 2.295   2.365 0.070 1 2
162 molecules.