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 B3PW91/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.842 -0.747 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.059 -0.471 1 2
NaLi lithium sodium rLiNa 2.889   2.474 -0.415 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.433 -0.341 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.672 -0.215 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.314 -0.188 1 2
GeH germylidene rHGe 1.588   1.407 -0.181 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.766 -0.160 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.031 -0.149 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.214 -0.146 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.608 -0.137 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.445 -0.119 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.055 -0.115 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.540 -0.112 1 2
As2 Arsenic diatomic rAs#As 2.103   1.997 -0.106 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.940 -0.081 1 2
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
AlS Aluminum sulfide rAlS 2.029   1.953 -0.076 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.531 -0.064 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.475 -0.059 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.106 -0.058 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.209 -0.056 1 2
As4 Arsenic tetramer rAsAs 2.435   2.382 -0.053 1 2
LiO lithium oxide rLiO 1.688   1.639 -0.050 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.660 -0.049 1 3
AlH+ aluminum monohydride cation rHAl 1.602   1.555 -0.047 1 2
F2 Fluorine diatomic rFF 1.412   1.368 -0.043 1 2
AlC Aluminum carbide rC=Al 1.955   1.913 -0.042 1 2
CuH Copper monohydride rHCu 1.463   1.421 -0.041 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.651 -0.041 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.470 -0.040 1 2
B2 Boron diatomic rBB 1.590   1.551 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
BeF Beryllium monofluoride rBeF 1.361   1.323 -0.038 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.482 -0.034 4 5
C6H6 Fulvene rCH 1.130 ±0.030 1.098 -0.032 2 7
P2 Phosphorus diatomic rP#P 1.893   1.861 -0.032 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.449 -0.031 1 2
BS boron sulfide rBS 1.609   1.579 -0.030 1 2
AlN Aluminum nitride rN#Al 1.786   1.758 -0.028 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.246 -0.022 1 2
C6H5OCH3 Anisole rCO 1.433   1.411 -0.022 7 8
BeH beryllium monohydride rBeH 1.343   1.321 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.307 -0.019 1 2
BH3 boron trihydride rBH 1.190   1.174 -0.016 1 2
SiH Silylidyne rSiH 1.520   1.504 -0.016 1 2
AlO Aluminum monoxide rAlO 1.618   1.604 -0.014 1 2
D2 Deuterium diatomic rDD 0.742   0.729 -0.013 1 2
H2 Hydrogen diatomic rHH 0.741   0.729 -0.013 1 2
HD Deuterium hydride rDH 0.741   0.729 -0.013 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.464 -0.009 1 3
C3H4O Cyclopropanone rCC 1.575   1.567 -0.008 3 4
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.469 -0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.326 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.107 -0.004 3 4
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.736 -0.000 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.876 0.001 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.002 1 2
H2Se Hydrogen selenide rHSe 1.460   1.463 0.003 1 2
BeCl beryllium chloride rBeCl 1.797   1.800 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.509 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
P2+ phosphorus dimer cation rPP 1.986   1.991 0.005 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.502 0.005 1 2
FO Oxygen monofluoride rFO 1.354   1.360 0.006 1 2
C4H8 cyclobutane rCH 1.093   1.100 0.007 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.099 0.009 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.098 0.012 3 8
CH2 Methylene rCH 1.085   1.097 0.012 1 2
CH3NC methyl isocyanide rCH 1.094   1.106 0.012 1 4
BH Boron monohydride rBH 1.232   1.247 0.014 1 2
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
BO boron monoxide rB=O 1.205   1.220 0.015 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.099 0.015 2 6
C6H6 Fulvene rCC 1.476 ±0.008 1.491 0.015 5 6
C6H6 Fulvene rCH 1.080 ±0.005 1.096 0.016 5 11
C6H6 Fulvene rCH 1.078 ±0.005 1.094 0.016 3 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.452 0.017 1 2
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
CH2NN diazomethane rHC 1.075   1.092 0.017 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.018 1 2
BN boron nitride rB=N 1.325   1.343 0.018 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.126 0.018 1 5
CH2NN diazomethane rC=N 1.300   1.319 0.019 1 2
BH+ boron monohydride cation rHB 1.215   1.235 0.020 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.112 0.022 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.084 0.022 4 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.108 0.022 3 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.117 0.022 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
SH Mercapto radical rSH 1.341   1.366 0.025 1 2
DS Mercapto-d rSD 1.341   1.366 0.025 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.496 0.026 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.376 0.026 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.578 0.027 3 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.118 0.028 1 4
Li2 Lithium diatomic rLiLi 2.673   2.701 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.198 0.032 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
C2H Ethynyl radical rCH 1.047   1.081 0.035 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.254 0.035 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.528 0.035 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.462 0.036 1 2
SH+ sulfur monohydride cation rHS 1.374   1.410 0.036 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.073 0.037 1 2
HO2 Hydroperoxy radical rOO 1.331   1.368 0.037 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.039 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.510 0.039 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.021 0.041 6 8
CN Cyano radical rC#N 1.172   1.213 0.041 1 2
NF nitrogen fluoride rNF 1.317   1.359 0.042 1 2
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.060 0.042 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.210 0.044 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.514 0.044 1 2
C3H3NO Oxazole rCO 1.357   1.403 0.046 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.272 0.048 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.500 0.051 1 2
NH2CONH2 Urea rNH 0.998   1.050 0.052 4 8
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.369 0.053 1 3
OCSe Carbonyl selenide rC=O 1.159   1.212 0.053 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
S2 Sulfur diatomic rS=S 1.889   1.943 0.054 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.069 0.054 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.247 0.055 2 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.561 0.056 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.187 0.058 1 2
HOBr Hypobromous acid rBrO 1.834   1.893 0.059 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.095 0.062 1 4
HClO4 perchloric acid rHO 0.980   1.042 0.062 3 6
NO- nitric oxide anion rN=O 1.258 ±0.010 1.321 0.063 1 2
SF Monosulfur monofluoride rSF 1.599   1.662 0.063 1 2
H2O Water rOH 0.958 ±0.000 1.023 0.066 1 2
O2 Oxygen diatomic rO=O 1.208   1.278 0.071 1 2
PO Phosphorus monoxide rP=O 1.476   1.548 0.072 1 2
HOBr Hypobromous acid rOH 0.961   1.034 0.073 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 1.003 0.073 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.461 0.073 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.991 0.074 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.291 0.074 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.991 0.074 1 2
HO2 Hydroperoxy radical rOH 0.971   1.046 0.075 1 3
NH Imidogen rNH 1.036   1.112 0.076 1 2
OH Hydroxyl radical rOH 0.970   1.047 0.077 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.080 0.078 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.718 0.078 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.904 0.079 1 2
CH2NN diazomethane rN=N 1.139   1.219 0.080 2 3
N2 Nitrogen diatomic rN#N 1.098   1.179 0.081 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.236 0.082 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.580 0.083 1 2
N3 azide radical rNN 1.181   1.265 0.084 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.524 0.084 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.377 0.085 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.634 0.088 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.204 0.088 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.589 0.089 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.067 0.091 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.294 0.092 2 4
MgOH magnesium hydroxide rOH 0.940   1.033 0.093 1 3
PO- phosphorus monoxide anion rOP 1.540   1.634 0.094 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.742 0.096 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.874 0.099 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.241 0.099 1 3
NH+ imidogen cation rHN 1.070 ±0.001 1.174 0.104 1 2
SCl sulfur monochloride rSCl 1.975   2.086 0.111 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.874 0.112 1 3
SO Sulfur monoxide rS=O 1.481   1.593 0.112 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.427 0.112 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.544 0.120 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.109 0.121 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.565 0.122 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.730 0.123 1 2
O2+ diatomic oxygen cation rOO 1.116   1.241 0.125 1 2
NO+ nitric oxide cation rN=O 1.066   1.193 0.127 1 2
BrO Bromine monoxide rOBr 1.718   1.846 0.128 1 2
OH- hydroxide anion rOH 0.964   1.106 0.142 1 2
CaCl calcium monochloride rClCa 2.437   2.584 0.147 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.756 0.160 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.911 0.164 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.751 0.166 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.586 0.173 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.791 0.180 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.261 0.181 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.077 0.185 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.742 0.197 1 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.253 0.213 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.197 0.230 1 2
C3H3NO Oxazole rCH 1.075   1.431 0.356 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.461 0.374 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.790 0.376 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.793 0.389 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.086 0.445 1 3
213 molecules.