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 B3LYP/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
ScH Scandium monohydride rScH 1.775 ±0.000 1.751 -0.024 1 2
LiOH lithium hydroxide rOH 0.969   0.950 -0.019 1 3
C2H Ethynyl radical rC#C 1.217   1.199 -0.018 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.582 -0.014 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.485 -0.012 1 2
HO2 Hydroperoxy radical rOO 1.331   1.318 -0.012 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.428 -0.012 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.469 -0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.105 -0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.320 -0.011 1 2
CN Cyano radical rC#N 1.172   1.161 -0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.056 -0.010 1 2
CH2NH Methanimine rCH 1.103   1.093 -0.010 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.144 -0.009 1 2
MgO magnesium oxide rMgO 1.749   1.740 -0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
N3 azide radical rNN 1.181   1.173 -0.009 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
B2H6 Diborane rBH 1.320   1.312 -0.008 1 3
BN boron nitride rB=N 1.325   1.317 -0.008 1 2
PN Phosphorus mononitride rP#N 1.491   1.483 -0.008 1 2
SiC silicon monocarbide rCSi 1.722   1.714 -0.008 1 2
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
N2 Nitrogen diatomic rN#N 1.098   1.090 -0.008 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.108 -0.007 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.879 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
C2H2 Acetylene rC#C 1.203   1.196 -0.007 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.170 -0.007 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.011 -0.007 2 6
NaLi lithium sodium rLiNa 2.889   2.882 -0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.218 -0.006 1 2
FO Oxygen monofluoride rFO 1.354   1.348 -0.006 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.589 -0.006 1 2
NH4+ ammonium cation rHN 1.029 ±0.000 1.023 -0.005 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.261 -0.005 1 2
NSe Nitrogen monoselenide rN=Se 1.652   1.647 -0.005 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.124 -0.004 1 2
LiOH lithium hydroxide rLiO 1.582   1.577 -0.004 1 2
BO boron monoxide rB=O 1.205   1.200 -0.004 1 2
O2 Oxygen diatomic rO=O 1.208   1.204 -0.004 1 2
BeS beryllium sulfide rBe=S 1.742   1.738 -0.004 1 2
C3H8 Propane rCH 1.096   1.093 -0.003 1 4
P2 Phosphorus diatomic rP#P 1.893   1.890 -0.003 1 2
LiO lithium oxide rLiO 1.688   1.685 -0.003 1 2
HS+ sulfur monohydride cation rSH 1.374   1.371 -0.003 1 2
H2CS Thioformaldehyde rC=S 1.611   1.608 -0.003 1 2
BeH beryllium monohydride rBeH 1.343   1.340 -0.003 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CF Fluoromethylidyne rCF 1.276   1.274 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH3SeH Methane selenol rSeH 1.473 ±0.020 1.471 -0.002 1 3
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
BeH2 beryllium dihydride rBeH 1.326 ±0.000 1.325 -0.002 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.256 -0.002 1 2
BH Boron monohydride rBH 1.232   1.231 -0.002 1 2
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
AsH Arsenic monohydride rAsH 1.535 ±0.001 1.534 -0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.563 -0.001 1 2
HSe Selenium monohydride rSeH 1.475 ±0.010 1.474 -0.001 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.479 -0.000 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.424 0.000 1 2
P2H4 H2PPH2 rPH 1.417   1.417 0.000 1 3
SiH3F monofluorosilane rSiH 1.476   1.476 0.000 1 3
D2 Deuterium diatomic rDD 0.742   0.742 0.000 1 2
OH- hydroxide anion rOH 0.964   0.964 0.000 1 2
H2 Hydrogen diatomic rHH 0.741   0.742 0.000 1 2
HD Deuterium hydride rDH 0.741   0.742 0.000 1 2
SiH3Cl chlorosilane rSiH 1.475   1.475 0.000 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
NF nitrogen fluoride rNF 1.317   1.318 0.001 1 2
ArH+ Argon hydride cation rArH 1.292 ±0.000 1.293 0.001 1 2
BS boron sulfide rBS 1.609   1.610 0.001 1 2
MgH+ magnesium monohydride cation rMgH 1.652   1.653 0.001 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.022 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.972 0.002 1 3
PO- phosphorus monoxide anion rOP 1.540   1.542 0.002 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.827 0.002 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.722 0.002 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.080 0.002 1 2
OPCl Phosphorus oxychloride rP=O 1.462 ±0.010 1.464 0.002 1 2
P2H4 H2PPH2 rPH 1.414   1.417 0.003 1 4
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
BeF Beryllium monofluoride rBeF 1.361   1.364 0.003 1 2
NH Imidogen rNH 1.036   1.039 0.003 1 2
C2 Carbon diatomic rC=C 1.243   1.246 0.003 1 2
SiO Silicon monoxide rSiO 1.510 ±0.000 1.513 0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
HS- mercapto anion rSH 1.343   1.348 0.004 1 2
OH Hydroxyl radical rOH 0.970   0.974 0.004 1 2
CH3CH2O Ethoxy radical rCH 1.085   1.089 0.004 1 5
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.922 0.005 1 2
CH3CH2O Ethoxy radical rCH 1.086   1.091 0.005 1 4
PS phosphorus sulfide rP=S 1.900   1.905 0.005 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.922 0.005 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.503 0.005 1 2
BeCl beryllium monochloride rBeCl 1.797   1.803 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
AlN Aluminum nitride rN#Al 1.786   1.793 0.006 1 2
HS Mercapto radical rSH 1.341   1.347 0.006 1 2
SiH3+ Silyl cation rSiH 1.460 ±0.010 1.466 0.006 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.177 0.007 1 2
BF3 Borane, trifluoro- rBF 1.307   1.314 0.007 1 2
MgS magnesium sulfide rMgS 2.143   2.149 0.007 1 2
HOBr Hypobromous acid rBrO 1.834   1.841 0.007 2 3
SiH Silylidyne rSiH 1.520   1.527 0.007 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.282 0.007 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.282 0.007 1 2
BrO Bromine monoxide rOBr 1.718   1.725 0.008 1 2
MgOH magnesium hydroxide rMgO 1.767   1.776 0.009 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.009 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
CCl carbon monochloride rCCl 1.649   1.659 0.009 1 2
H2Se Hydrogen selenide rSeH 1.460   1.470 0.010 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.939 0.010 1 2
SiH+ silicon monohydride cation rSiH 1.504   1.515 0.011 1 2
SO Sulfur monoxide rS=O 1.481   1.492 0.011 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.325 0.011 1 2
AlO Aluminum monoxide rAlO 1.618   1.629 0.011 1 2
C4H8O2 1,3-Dioxane rCO 1.393   1.404 0.011 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.623 0.012 1 2
AlH aluminum monohydride rAlH 1.648   1.660 0.012 1 2
AsH3 Arsine rAsH 1.511 ±0.000 1.523 0.013 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.772 0.013 1 2
HOCl hypochlorous acid rClO 1.691   1.704 0.013 1 3
GeH germylidene rGeH 1.588   1.601 0.013 1 2
SF Monosulfur monofluoride rSF 1.599   1.614 0.014 1 2
SiH3F monofluorosilane rSiF 1.595   1.609 0.014 1 2
AlC Aluminum carbide rC=Al 1.955   1.970 0.015 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.644 0.016 1 2
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.377 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
AlS Aluminum sulfide rAlS 2.029   2.046 0.017 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.518 0.017 1 2
S2 Sulfur diatomic rS=S 1.889   1.907 0.018 1 2
As4 Arsenic tetramer rAsAs 2.435   2.453 0.018 1 2
CH3CH2O Ethoxy radical rCH 1.088   1.106 0.018 2 7
NaF sodium fluoride rNaF 1.926 ±0.000 1.944 0.018 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.755 0.019 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.685 0.020 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.186 0.020 1 2
SiH3Cl chlorosilane rSiCl 2.051   2.071 0.020 1 2
AlF Aluminum monofluoride rAlF 1.654 ±0.000 1.674 0.020 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.610 0.020 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.522 0.020 1 2
B2 Boron diatomic rBB 1.590   1.611 0.021 1 2
GeF Germanium monofluoride rFGe 1.745   1.767 0.021 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.957 0.023 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.798 0.023 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.057 0.024 1 4
Li2 Lithium diatomic rLiLi 2.673   2.697 0.024 1 2
SCl sulfur monochloride rSCl 1.975   2.000 0.025 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.017 0.029 1 2
SCl2 Sulfur dichloride rSCl 2.013 ±0.001 2.042 0.030 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.166 0.030 1 2
Br2 Bromine diatomic rBrBr 2.281   2.313 0.032 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.162 0.032 1 2
OPCl Phosphorus oxychloride rPCl 2.059 ±0.004 2.096 0.038 1 3
CFCl chlorofluoromethylene rCCl 1.714   1.758 0.044 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.587 0.057 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.145 0.065 1 2
168 molecules.