National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.049 -0.170 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.664 -0.080 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.004 -0.074 1 2
CuH Copper monohydride rHCu 1.463   1.401 -0.062 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.995 -0.056 1 2
As4 Arsenic tetramer rAsAs 2.435   2.381 -0.054 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.488 -0.042 1 2
CN Cyano radical rC#N 1.172   1.134 -0.038 1 2
C2H Ethynyl radical rC#C 1.217   1.179 -0.038 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.130 -0.036 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.777 -0.033 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.031 4 5
HOBr Hypobromous acid rBrO 1.834   1.808 -0.026 2 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.916 -0.026 1 2
As2 Arsenic diatomic rAs#As 2.103   2.077 -0.025 1 2
F2 Fluorine diatomic rFF 1.412   1.387 -0.025 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.326 -0.024 1 4
FO Oxygen monofluoride rFO 1.354   1.331 -0.024 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
C3H8O2 1,3-Propanediol rOH 0.980   0.956 -0.024 6 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.347 -0.023 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.375 -0.023 1 3
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.093 -0.022 2 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.094 -0.022 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.619 -0.022 1 3
HO2 Hydroperoxy radical rOO 1.331   1.310 -0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.587 -0.020 1 2
C9H8 Indene rCC 1.415 ±0.170 1.395 -0.020 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
LiCl- lithium chloride anion rLiCl 2.180   2.161 -0.019 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.702 -0.019 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.741 -0.018 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.017 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.719 -0.017 1 2
HF+ hydrogen fluoride cation rHF 1.014   0.999 -0.015 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.021 -0.015 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.919 -0.015 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.677 -0.015 1 2
BN boron nitride rB=N 1.325   1.310 -0.015 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.204 -0.015 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.910 -0.015 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.909 -0.015 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.400 -0.014 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.467 -0.013 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.077 -0.013 1 3
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.460 -0.013 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.633 -0.013 1 2
OCSe Carbonyl selenide rC=O 1.159   1.146 -0.012 1 2
HClO4 perchloric acid rHO 0.980   0.968 -0.012 3 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.280 -0.012 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
ScH Scandium monohydride rHSc 1.775 ±0.000 1.764 -0.011 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.523 -0.011 1 2
BH+ boron monohydride cation rHB 1.215   1.204 -0.011 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.432 -0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.192 -0.010 2 4
O2 Oxygen diatomic rO=O 1.208   1.197 -0.010 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.425 -0.010 1 2
SH+ sulfur monohydride cation rHS 1.374   1.365 -0.010 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.439 -0.009 1 2
GeH germylidene rHGe 1.588   1.579 -0.009 1 2
CF Fluoromethylidyne rCF 1.276   1.267 -0.009 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.537 -0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.379 -0.008 1 4
P2+ phosphorus dimer cation rPP 1.986   1.978 -0.008 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.578 -0.008 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.701 -0.008 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
BeO beryllium oxide rBe=O 1.331   1.324 -0.007 1 2
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.408 -0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 3
O2+ diatomic oxygen cation rOO 1.116   1.110 -0.007 1 2
CH2NN diazomethane rN=N 1.139   1.132 -0.007 2 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
CH2NN diazomethane rC=N 1.300   1.294 -0.006 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.005 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.421 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.671 -0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.005 1 2
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.082 -0.004 3 7
NO+ nitric oxide cation rN=O 1.066   1.062 -0.003 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.265 -0.003 1 2
BF3 Borane, trifluoro- rBF 1.307   1.304 -0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.968 -0.003 1 3
BrO Bromine monoxide rOBr 1.718   1.715 -0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.265 -0.002 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.534 -0.002 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
SiH Silylidyne rSiH 1.520   1.518 -0.002 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.190 -0.002 2 4
SO+ sulfur monoxide cation rO=S 1.424   1.422 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.001 1 5
C2H2 Acetylene rCH 1.063   1.062 -0.001 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.094 -0.001 1 4
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
C3H6 Cyclopropane rCH 1.083   1.082 -0.001 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.503 -0.001 1 2
H2Se Hydrogen selenide rHSe 1.460   1.459 -0.001 1 2
Br2 Bromine diatomic rBrBr 2.281   2.280 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.085 -0.001 3 8
OH Hydroxyl radical rOH 0.970   0.969 -0.001 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.601 -0.001 1 2
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
PO Phosphorus monoxide rP=O 1.476   1.475 -0.001 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.069 -0.001 1 2
C2H2 Acetylene rC#C 1.203   1.202 -0.000 1 2
CH2NN diazomethane rHC 1.075   1.075 -0.000 1 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 -0.000 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.084 -0.000 2 6
BH3 boron trihydride rBH 1.190   1.190 -0.000 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.128 0.000 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.315 0.000 1 2
BeH beryllium monohydride rBeH 1.343   1.343 0.000 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.259 0.001 1 2
SF Monosulfur monofluoride rSF 1.599   1.600 0.001 1 2
HOBr Hypobromous acid rOH 0.961   0.962 0.001 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.063 0.001 4 5
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.092 0.001 2 6
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.165 0.002 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.328 0.002 1 2
SO Sulfur monoxide rS=O 1.481   1.483 0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.276 0.002 1 2
SH Mercapto radical rSH 1.341   1.343 0.002 1 2
CH4 Methane rCH 1.087 ±0.001 1.089 0.002 1 2
PO- phosphorus monoxide anion rOP 1.540   1.542 0.002 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.547 0.002 1 4
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
BH Boron monohydride rBH 1.232   1.235 0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.139 0.003 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.514 0.004 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.170 0.004 2 3
C2 Carbon diatomic rC=C 1.243   1.246 0.004 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.930 0.004 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.146 0.004 1 3
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.004 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.829 0.004 1 2
P2 Phosphorus diatomic rP#P 1.893   1.898 0.004 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.409 0.005 1 4
C3H3NO Oxazole rCO 1.357   1.362 0.005 1 5
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.595 0.005 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.098 0.005 1 3
C3H6 Cyclopropane rCC 1.501   1.506 0.005 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.418 0.005 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.092 0.006 3 5
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.505 0.008 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.508 0.008 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.782 0.008 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.089 0.008 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.883 0.008 1 2
NH2CONH2 Urea rNH 0.998   1.006 0.009 4 8
Cl2+ chlorine diatomic cation rClCl 1.892   1.902 0.011 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.481 0.011 1 2
B2 Boron diatomic rBB 1.590   1.601 0.011 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.516 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.182 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.967 0.012 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.143 0.013 1 2
C2H Ethynyl radical rCH 1.047   1.061 0.014 1 3
MgH+ magnesium monohydride cation rHMg 1.652   1.667 0.015 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.777 0.015 1 3
LiF lithium fluoride rLiF 1.564 ±0.000 1.579 0.015 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.005 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.948 0.018 2 3
SCl sulfur monochloride rSCl 1.975   1.996 0.021 1 2
LiO lithium oxide rLiO 1.688   1.709 0.021 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.908 0.022 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.524 0.022 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.770 0.023 1 3
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.636 0.025 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.993 0.026 1 2
PS phosphorus sulfide rP=S 1.900   1.927 0.027 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.388 0.027 1 2
AlN Aluminum nitride rN#Al 1.786   1.816 0.029 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.777 0.032 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.053 0.032 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.628 0.033 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.021 0.045 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.315 0.050 1 2
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
NaLi lithium sodium rLiNa 2.889   2.951 0.062 1 2
CaCl calcium monochloride rClCa 2.437   2.527 0.090 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.093 0.090 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.273 0.233 1 3
C3H3NO Oxazole rCH 1.075   1.391 0.316 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.403 0.316 1 2
196 molecules.