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 MP2=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.053 -0.166 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.685 -0.059 1 2
CuH Copper monohydride rHCu 1.463   1.405 -0.058 1 2
PO Phosphorus monoxide rP=O 1.476   1.422 -0.054 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.091 -0.039 2 7
CN Cyano radical rC#N 1.172   1.146 -0.025 1 2
C2H Ethynyl radical rC#C 1.217   1.194 -0.022 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.224 -0.022 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.132 -0.021 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.542 -0.018 3 5
C7H16 heptane rCH 1.121 ±0.007 1.104 -0.017 1 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.095 -0.016 3 4
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.099 -0.016 2 6
BH+ boron monohydride cation rHB 1.215   1.199 -0.015 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.080 -0.010 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.526 -0.010 1 5
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
B2H6 Diborane rBH 1.200   1.192 -0.008 1 5
CH3CH2CHO Propanal rCH 1.103   1.097 -0.006 1 6
CH3ONO Methyl nitrite rCH 1.102   1.096 -0.006 1 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.110 -0.006 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
C8H8 cubane rCH 1.097   1.094 -0.003 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.015 -0.003 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.087 -0.003 1 4
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
C3H8O2 1,3-Propanediol rOH 0.980   0.978 -0.002 6 8
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 3
CH3CH2CHO Propanal rCH 1.105   1.104 -0.001 2 8
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.108 -0.000 1 5
NH+ imidogen cation rHN 1.070 ±0.001 1.070 0.000 1 2
C6H8 1,3-Cyclohexadiene rCH 1.100   1.100 0.000 5 11
CH3ONO Methyl nitrite rCH 1.090   1.090 0.000 1 3
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
CH3NC methyl isocyanide rCH 1.094   1.095 0.001 1 4
C9H8 Indene rCC 1.415 ±0.170 1.416 0.001 1 2
C6H8 1,3-Cyclohexadiene rCH 1.090   1.091 0.001 1 7
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.096 0.001 2 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.474 0.001 1 3
B2H6 Diborane rBH 1.320   1.322 0.002 1 3
CH3CH2CHO Propanal rCH 1.096   1.098 0.002 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 7
C6H12 Cyclohexane rCH 1.101   1.104 0.003 1 7
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.538 0.003 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.930 0.004 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.479 0.004 1 2
C3H6 Cyclopropane rCH 1.083   1.087 0.004 1 4
CH2NN diazomethane rHC 1.075   1.080 0.005 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.105 0.005 1 11
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
C4H8 cyclobutane rCH 1.091   1.097 0.006 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 8
C2H2 Acetylene rCH 1.063   1.069 0.006 1 3
BH3 boron trihydride rBH 1.190   1.196 0.006 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.096 0.006 2 7
CH3CH(NH2)COOH Alanine rCC 1.544   1.551 0.007 3 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.478 0.007 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.091 0.007 2 6
CH3Br methyl bromide rCH 1.082 ±0.001 1.090 0.007 1 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
C6H6 Fulvene rCH 1.080 ±0.005 1.088 0.008 5 11
BN boron nitride rB=N 1.325   1.333 0.008 1 2
C6H12 Cyclohexane rCH 1.093   1.102 0.008 1 13
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.071 0.008 4 5
HBr+ hydrogen bromide cation rHBr 1.448   1.457 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.089 0.009 2 6
CH3CH2CHO Propanal rCC 1.509   1.519 0.010 2 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
C6H6 Fulvene rCH 1.078 ±0.005 1.088 0.010 3 9
C5H8 Cyclopentene rCC 1.518   1.528 0.010 2 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.480 0.010 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.356 0.011 2 3
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.491 0.011 1 2
H2Se Hydrogen selenide rHSe 1.460   1.471 0.011 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.360 0.012 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.012 4 8
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.526 0.012 1 4
C7H16 heptane rCC 1.534   1.546 0.012 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.542 0.012 1 3
AsH3 Arsine rHAs 1.511 ±0.000 1.523 0.013 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.106 0.013 1 3
C6H5OCH3 Anisole rCO 1.399   1.413 0.014 1 7
CH2CHCH2CH3 1-Butene rCC 1.536   1.551 0.015 1 2
C8H8 cyclooctatetraene rCH 1.079 ±0.001 1.095 0.016 1 9
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.342 0.016 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.482 0.016 2 3
H2O Water rOH 0.958 ±0.000 0.975 0.017 1 2
SH+ sulfur monohydride cation rHS 1.374   1.391 0.017 1 2
C8H8 cyclooctatetraene rCC 1.470 ±0.001 1.487 0.017 1 5
CH3CH2CHO Propanal rCC 1.523   1.541 0.018 1 2
HO2 Hydroperoxy radical rOH 0.971   0.989 0.018 1 3
C6H6 Fulvene rCC 1.476 ±0.008 1.494 0.018 5 6
BH Boron monohydride rBH 1.232   1.251 0.018 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.543 0.019 1 3
C2H Ethynyl radical rCH 1.047   1.065 0.019 1 3
C6H6 Fulvene rC=C 1.355 ±0.004 1.374 0.019 3 5
C2H5F fluoroethane rCC 1.505 ±0.007 1.524 0.019 1 2
HClO4 perchloric acid rHO 0.980   1.000 0.020 3 6
BeH beryllium monohydride rBeH 1.343   1.363 0.020 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.729 0.020 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.435 0.021 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.585 0.021 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.797 0.021 1 2
OH Hydroxyl radical rOH 0.970   0.991 0.021 1 2
GeH germylidene rHGe 1.588   1.610 0.022 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.492 0.022 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.246 0.022 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.448 0.022 1 2
C4H6O Cyclobutanone rCC 1.556   1.578 0.022 3 5
PH+ phosphorus monohydride cation rHP 1.435   1.458 0.023 1 2
C3H5 Allyl radical rCH 1.069   1.092 0.023 1 2
C4H6O Cyclobutanone rCC 1.527   1.551 0.024 2 3
C8H8 cyclooctatetraene rC=C 1.337 ±0.001 1.361 0.024 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.518 0.025 2 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.553 0.025 1 3
CH2NN diazomethane rN=N 1.139   1.164 0.025 2 3
C3H6 Cyclopropane rCC 1.501   1.526 0.025 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.590 0.025 3 4
N3 azide radical rNN 1.181   1.207 0.026 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.718 0.026 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.579 0.028 3 6
B2 Boron diatomic rBB 1.590   1.618 0.028 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.803 0.028 1 2
HOBr Hypobromous acid rOH 0.961   0.990 0.029 1 2
C2H2 Acetylene rC#C 1.203   1.232 0.029 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.947 0.030 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.947 0.030 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.045 0.031 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.963 0.033 2 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.542 0.033 2 3
CuO Copper Monoxide rCuO 1.724 ±0.000 1.759 0.035 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.350 0.035 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.328 0.036 1 2
CH2NN diazomethane rC=N 1.300   1.337 0.037 1 2
C2 Carbon diatomic rC=C 1.243   1.280 0.038 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.307 0.038 1 2
C6H5OCH3 Anisole rCO 1.433   1.471 0.038 7 8
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.205 0.039 2 3
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.092 0.041 1 2
SH Mercapto radical rSH 1.341   1.382 0.041 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.643 0.041 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.538 0.041 1 2
OH- hydroxide anion rOH 0.964   1.006 0.042 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.259 0.042 2 5
MgH+ magnesium monohydride cation rHMg 1.652   1.695 0.043 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.318 0.043 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.547 0.043 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.931 0.044 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.264 0.045 1 4
OCSe Carbonyl selenide rC=O 1.159   1.204 0.045 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.549 0.047 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.792 0.047 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.225 0.048 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.177 0.048 1 2
LiO lithium oxide rLiO 1.688   1.738 0.049 1 2
SiH Silylidyne rSiH 1.520   1.570 0.050 1 2
HNCO Isocyanic acid rC=O 1.164   1.214 0.051 3 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.243 0.051 2 4
HO2 Hydroperoxy radical rOO 1.331   1.382 0.051 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.401 0.051 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.728 0.052 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.995 0.053 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.560 0.053 1 2
CH3ONO Methyl nitrite rCO 1.437   1.491 0.054 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.425 0.055 1 2
C3H3NO Oxazole rCO 1.357   1.413 0.056 1 5
BF3 Borane, trifluoro- rBF 1.307   1.363 0.056 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.651 0.056 1 2
N2 Nitrogen diatomic rN#N 1.098   1.154 0.057 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.932 0.057 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.230 0.059 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.377 0.061 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.264 0.062 2 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.986 0.062 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.800 0.064 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.989 0.064 1 4
CH3ONO Methyl nitrite rN=O 1.182   1.246 0.064 6 7
NO- nitric oxide anion rN=O 1.258 ±0.010 1.323 0.065 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.464 0.066 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.598 0.068 1 2
BeO beryllium oxide rBe=O 1.331   1.399 0.068 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.152 0.071 1 2
NO+ nitric oxide cation rN=O 1.066   1.138 0.072 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.339 0.072 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.712 0.072 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.007 0.073 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.220 0.078 1 3
CS carbon monosulfide rC#S 1.535   1.616 0.081 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.263 0.083 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.471 0.083 1 4
CH3ONO Methyl nitrite rNO 1.398   1.482 0.084 2 6
BrO Bromine monoxide rOBr 1.718   1.802 0.084 1 2
AlC Aluminum carbide rC=Al 1.955   2.039 0.084 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.351 0.087 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.449 0.088 1 2
F2 Fluorine diatomic rFF 1.412   1.503 0.092 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.848 0.101 1 3
NaLi lithium sodium rLiNa 2.889   2.992 0.103 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.276 0.105 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.868 0.106 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.715 0.108 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.129 0.109 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.872 0.113 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.704 0.114 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.540 0.116 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.927 0.117 1 3
HOBr Hypobromous acid rBrO 1.834   1.952 0.118 2 3
As2 Arsenic diatomic rAs#As 2.103   2.220 0.118 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.561 0.118 1 2
AlN Aluminum nitride rN#Al 1.786   1.906 0.119 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.737 0.125 1 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.103 0.127 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.904 0.130 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.629 0.132 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.599 0.132 1 2
Li2 Lithium diatomic rLiLi 2.673   2.806 0.133 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.649 0.134 4 5
O2 Oxygen diatomic rO=O 1.208   1.343 0.135 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.378 0.135 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.549 0.136 1 2
SF Monosulfur monofluoride rSF 1.599   1.737 0.138 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.860 0.139 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.786 0.140 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.312 0.148 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.226 0.149 1 2
CCl2 dichloromethylene rCCl 1.711   1.861 0.149 1 2
SO Sulfur monoxide rS=O 1.481   1.631 0.149 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.117 0.150 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.763 0.152 1 2
Si2 Silicon diatomic rSiSi 2.246   2.400 0.154 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.654 0.154 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.979 0.159 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.194 0.161 1 4
PS phosphorus sulfide rP=S 1.900   2.069 0.169 1 2
FO Oxygen monofluoride rFO 1.354   1.524 0.170 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.340 0.174 1 2
PO- phosphorus monoxide anion rOP 1.540   1.715 0.175 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.305 0.175 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.182 0.180 1 2
P2 Phosphorus diatomic rP#P 1.893   2.077 0.184 1 2
SCl sulfur monochloride rSCl 1.975   2.161 0.186 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.226 0.189 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.880 0.191 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.737 0.192 1 4
As4 Arsenic tetramer rAsAs 2.435   2.629 0.194 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.634 0.194 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.861 0.195 1 2
Br2 Bromine diatomic rBrBr 2.281   2.482 0.201 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.795 0.209 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.354 0.218 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.633 0.219 1 2
P2+ phosphorus dimer cation rPP 1.986   2.218 0.232 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.230 0.242 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.647 0.243 1 4
CaCl calcium monochloride rClCa 2.437   2.712 0.275 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.210 0.319 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.977 0.336 1 3
C3H3NO Oxazole rCH 1.075   1.429 0.354 3 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.182 0.357 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.466 0.379 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.425 0.385 1 3
265 molecules.