National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at HF/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
HOBr Hypobromous acid rBrO 1.834   1.778 -0.056 2 3
O2+ diatomic oxygen cation rOO 1.116   1.061 -0.056 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.389 -0.051 1 2
O2 Oxygen diatomic rO=O 1.208   1.158 -0.049 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.376 -0.048 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.713 -0.046 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.779 -0.046 1 2
HOCl hypochlorous acid rClO 1.691   1.646 -0.045 1 3
FO Oxygen monofluoride rFO 1.354   1.310 -0.044 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.585 -0.043 1 2
PN Phosphorus mononitride rP#N 1.491   1.448 -0.043 1 2
P2 Phosphorus diatomic rP#P 1.893   1.853 -0.041 1 2
NO+ nitric oxide cation rN=O 1.066   1.025 -0.040 1 2
BeO beryllium oxide rBe=O 1.331   1.291 -0.040 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.114 -0.039 1 2
LiOH lithium hydroxide rOH 0.969   0.930 -0.039 1 3
BN boron nitride rB=N 1.325   1.288 -0.037 1 2
SO Sulfur monoxide rS=O 1.481   1.445 -0.037 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.615 -0.036 1 2
PO Phosphorus monoxide rP=O 1.476   1.440 -0.036 1 2
PO- phosphorus monoxide anion rOP 1.540   1.505 -0.035 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.428 -0.034 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.464 -0.033 1 2
N2 Nitrogen diatomic rN#N 1.098   1.066 -0.032 1 2
N3 azide radical rNN 1.181   1.149 -0.032 1 2
HO2 Hydroperoxy radical rOO 1.331   1.299 -0.032 1 2
SF Monosulfur monofluoride rSF 1.599   1.569 -0.030 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.480 -0.030 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.085 -0.030 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.136 -0.030 1 2
MgO magnesium oxide rMgO 1.749   1.721 -0.028 1 2
NF nitrogen fluoride rNF 1.317   1.291 -0.026 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.102 -0.026 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.151 -0.026 1 2
HS+ sulfur monohydride cation rSH 1.374   1.349 -0.026 1 2
HO2 Hydroperoxy radical rOH 0.971   0.946 -0.025 1 3
BO boron monoxide rB=O 1.205   1.180 -0.025 1 2
CF Fluoromethylidyne rCF 1.276   1.252 -0.024 1 2
CN Cyano radical rC#N 1.172   1.148 -0.024 1 2
C2H2 Acetylene rC#C 1.203   1.179 -0.023 1 2
CS carbon monosulfide rC#S 1.535   1.512 -0.023 1 2
S2 Sulfur diatomic rS=S 1.889   1.866 -0.023 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.713 -0.023 1 2
OH- hydroxide anion rOH 0.964   0.942 -0.022 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.245 -0.021 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 0.997 -0.021 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.203 -0.021 1 2
CH2NH Methanimine rCH 1.103   1.083 -0.020 1 3
H2CS Thioformaldehyde rC=S 1.611   1.591 -0.020 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.272 -0.020 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.897 -0.020 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.451 -0.020 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.897 -0.020 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.009 -0.019 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.461 -0.019 1 2
OH Hydroxyl radical rOH 0.970   0.950 -0.019 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.454 -0.019 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.481 -0.019 1 2
HOBr Hypobromous acid rOH 0.961   0.942 -0.019 1 2
As4 Arsenic tetramer rAsAs 2.435   2.416 -0.019 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.239 -0.019 1 2
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.516 -0.019 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.457 -0.018 1 2
H2O Water rOH 0.958 ±0.000 0.940 -0.018 1 2
SiF silicon monofluoride rSiF 1.604   1.586 -0.018 1 2
GeF Germanium monofluoride rFGe 1.745   1.728 -0.017 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.912 -0.017 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.648 -0.017 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.073 -0.017 1 3
NH Imidogen rNH 1.036   1.020 -0.016 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
SiH3F monofluorosilane rSiF 1.595   1.578 -0.016 1 2
BeS beryllium sulfide rBe=S 1.742   1.726 -0.016 1 2
CH2 Methylene rCH 1.085   1.069 -0.016 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.074 -0.016 1 4
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.576 -0.014 1 2
BF3 Borane, trifluoro- rBF 1.307   1.293 -0.014 1 2
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
P2H4 H2PPH2 rPH 1.417   1.404 -0.013 1 3
C4H8O2 1,3-Dioxane rCO 1.393   1.381 -0.012 1 2
BH Boron monohydride rBH 1.232   1.220 -0.012 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.762 -0.012 1 2
LiO lithium oxide rLiO 1.688   1.676 -0.012 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.125 -0.011 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.643 -0.011 1 2
MgOH magnesium hydroxide rOH 0.940   0.929 -0.011 1 3
BS boron sulfide rBS 1.609   1.598 -0.011 1 2
C3H8 Propane rCH 1.096   1.085 -0.011 1 4
P2H4 H2PPH2 rPH 1.414   1.404 -0.010 1 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.586 -0.010 1 2
HS Mercapto radical rSH 1.341   1.331 -0.010 1 2
HS- mercapto anion rSH 1.343   1.334 -0.010 1 2
Cl2 Chlorine diatomic rClCl 1.988   1.978 -0.010 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.554 -0.009 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.266 -0.009 1 2
C2H2 Acetylene rCH 1.063   1.054 -0.009 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.266 -0.009 1 2
BeF Beryllium monofluoride rBeF 1.361   1.352 -0.009 1 2
Br2 Bromine diatomic rBrBr 2.281   2.273 -0.008 1 2
AlS Aluminum sulfide rAlS 2.029   2.021 -0.008 1 2
D2 Deuterium diatomic rDD 0.742   0.734 -0.008 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.407 -0.008 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.008 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.008 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.075 -0.008 1 3
MgOH magnesium hydroxide rMgO 1.767   1.760 -0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.529 -0.007 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.497 -0.007 1 2
H2Se Hydrogen selenide rSeH 1.460   1.453 -0.007 1 2
SiH3Cl chlorosilane rSiH 1.475   1.468 -0.007 1 3
C2H3 vinyl rCH 1.085   1.078 -0.007 2 4
SiH3F monofluorosilane rSiH 1.476   1.470 -0.006 1 3
LiOH lithium hydroxide rLiO 1.582   1.576 -0.006 1 2
MgS magnesium sulfide rMgS 2.143   2.137 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.514 -0.006 1 2
CH4 Methane rCH 1.087 ±0.001 1.082 -0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.088 -0.005 1 3
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.076 -0.005 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.456 -0.004 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.648 -0.004 1 2
C2 Carbon diatomic rC=C 1.243   1.239 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.083 -0.002 1 5
BeH beryllium monohydride rBeH 1.343   1.340 -0.002 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.509 -0.002 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.011 -0.002 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.084 -0.002 1 4
GeH germylidene rGeH 1.588   1.587 -0.001 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.087 -0.001 2 7
B2H6 Diborane rBH 1.320   1.319 -0.001 1 3
BCl boron monochloride rBCl 1.719 ±0.000 1.719 -0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.648 -0.000 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.059 0.000 1 3
ScH Scandium monohydride rScH 1.775 ±0.000 1.777 0.001 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.330 0.004 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.931 0.005 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
C3H5 Allyl radical rCH 1.069   1.076 0.007 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.501 0.008 2 3
C2H Ethynyl radical rCH 1.047   1.055 0.009 1 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.606 0.011 1 2
CCl carbon monochloride rCCl 1.649   1.661 0.012 1 2
SCl sulfur monochloride rSCl 1.975   1.988 0.013 1 2
BeCl beryllium monochloride rBeCl 1.797   1.810 0.013 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.046 0.013 1 4
SiH3Cl chlorosilane rSiCl 2.051   2.064 0.014 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.037 0.017 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.149 0.019 1 2
CFCl chlorofluoromethylene rCCl 1.714   1.734 0.020 1 3
BrO Bromine monoxide rOBr 1.718   1.738 0.021 1 2
PS phosphorus sulfide rP=S 1.900   1.922 0.022 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.026 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.104 0.026 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.639 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.919 0.033 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.530 0.033 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.396 0.035 1 2
SiC silicon monocarbide rCSi 1.722   1.757 0.036 1 2
AlN Aluminum nitride rN#Al 1.786   1.825 0.039 1 2
B2 Boron diatomic rBB 1.590   1.636 0.046 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.548 0.046 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.584 0.054 1 2
AlO Aluminum monoxide rAlO 1.618   1.685 0.067 1 2
NaLi lithium sodium rLiNa 2.889   2.999 0.110 1 2
Li2 Lithium diatomic rLiLi 2.673   2.784 0.111 1 2
167 molecules.