National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at mPW1PW91/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.838 -0.751 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.062 -0.468 1 2
NaLi lithium sodium rLiNa 2.889   2.471 -0.418 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 1.661 -0.390 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.432 -0.343 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.668 -0.218 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.538 -0.207 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.311 -0.191 1 2
B2 Boron diatomic rBB 1.590   1.403 -0.187 1 2
GeH germylidene rHGe 1.588   1.407 -0.181 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.763 -0.163 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.212 -0.149 1 2
MgS magnesium sulfide rMgS 2.143   1.999 -0.143 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.609 -0.137 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.440 -0.123 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.052 -0.118 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.536 -0.116 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.557 -0.109 1 2
As2 Arsenic diatomic rAs#As 2.103   1.994 -0.108 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.937 -0.084 1 2
AlS Aluminum sulfide rAlS 2.029   1.949 -0.080 1 2
BeS beryllium sulfide rBe=S 1.742   1.663 -0.079 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.010 -0.067 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.529 -0.066 1 2
AlH aluminum monohydride rAlH 1.648   1.583 -0.065 1 2
Br2 Bromine diatomic rBrBr 2.281   2.218 -0.063 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.474 -0.061 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.207 -0.058 1 2
As4 Arsenic tetramer rAsAs 2.435   2.378 -0.057 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.108 -0.056 1 2
LiO lithium oxide rLiO 1.688   1.632 -0.056 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.425 -0.055 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.657 -0.052 1 3
F2 Fluorine diatomic rFF 1.412   1.363 -0.049 1 2
SiH3F monofluorosilane rSiF 1.595   1.549 -0.045 1 2
AlC Aluminum carbide rC=Al 1.955   1.910 -0.045 1 2
CuH Copper monohydride rHCu 1.463   1.419 -0.044 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.648 -0.044 1 2
SiC silicon monocarbide rC-Si 1.722   1.679 -0.043 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.469 -0.042 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.474 -0.041 4 5
C6H5OCH3 Anisole rCO 1.399   1.358 -0.041 1 7
BeF Beryllium monofluoride rBeF 1.361   1.320 -0.041 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.096 -0.040 1 2
P2 Phosphorus diatomic rP#P 1.893   1.856 -0.038 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.096 -0.034 2 7
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.446 -0.034 1 2
BS boron sulfide rBS 1.609   1.576 -0.033 1 2
SiH3F monofluorosilane rSiH 1.476   1.445 -0.031 1 3
AlN Aluminum nitride rN#Al 1.786   1.757 -0.030 1 2
C6H5OCH3 Anisole rCO 1.433   1.408 -0.025 7 8
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.918 -0.024 1 2
BeH beryllium monohydride rBeH 1.343   1.320 -0.023 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.306 -0.021 1 2
C7H16 heptane rCH 1.121 ±0.007 1.101 -0.020 1 8
SiH Silylidyne rSiH 1.520   1.501 -0.019 1 2
BH3 boron trihydride rBH 1.190   1.172 -0.018 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.917 -0.017 1 2
AlO Aluminum monoxide rAlO 1.618   1.602 -0.016 1 2
D2 Deuterium diatomic rDD 0.742   0.727 -0.014 1 2
H2 Hydrogen diatomic rHH 0.741   0.727 -0.014 1 2
HD Deuterium hydride rDH 0.741   0.727 -0.014 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.453 -0.014 1 2
C3H4O Cyclopropanone rCC 1.575   1.562 -0.013 3 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.461 -0.012 1 3
C9H8 Indene rCC 1.415 ±0.170 1.404 -0.011 1 2
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.601 -0.010 1 2
C2H Ethynyl radical rC#C 1.217   1.207 -0.009 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.467 -0.008 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.337 -0.008 2 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.753 -0.006 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.106 -0.005 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
CS carbon monosulfide rC#S 1.535   1.532 -0.003 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.352 -0.003 3 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.872 -0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.098 -0.002 3 6
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.923 -0.002 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.347 -0.002 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.923 -0.001 1 3
H2Se Hydrogen selenide rHSe 1.460   1.460 -0.000 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.498 0.001 1 2
BeCl beryllium monochloride rBeCl 1.797   1.798 0.001 1 2
FO Oxygen monofluoride rFO 1.354   1.356 0.002 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.506 0.002 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.373 0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.680 0.004 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.403 0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
C4H8 cyclobutane rCH 1.093   1.099 0.005 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.098 0.006 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.098 0.007 2 6
CH4 Methane rCH 1.087 ±0.001 1.094 0.007 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.097 0.007 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.097 0.007 2 7
C4H8 cyclobutane rCH 1.091   1.099 0.008 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 7
PS phosphorus sulfide rP=S 1.900   1.909 0.009 1 2
CH2 Methylene rCH 1.085   1.095 0.010 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
CH3NC methyl isocyanide rCH 1.094   1.104 0.010 1 4
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.821 0.011 1 3
BH Boron monohydride rBH 1.232   1.244 0.011 1 2
BO boron monoxide rB=O 1.205   1.216 0.011 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.489 0.013 5 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.097 0.013 2 6
BN boron nitride rB=N 1.325   1.338 0.013 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.550 0.014 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.107 0.014 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.094 0.014 5 11
C6H6 Fulvene rCH 1.078 ±0.005 1.092 0.014 3 9
C2 Carbon diatomic rC=C 1.243   1.257 0.014 1 2
C2H3 vinyl rCH 1.085   1.100 0.015 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.123 0.015 1 5
CH2NN diazomethane rHC 1.075   1.090 0.015 1 4
CH2NN diazomethane rC=N 1.300   1.315 0.015 1 2
C7H16 heptane rCC 1.534   1.550 0.016 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.110 0.019 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.115 0.020 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.082 0.020 4 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.106 0.020 3 5
CN- cyanide anion rC#N 1.177 ±0.004 1.197 0.020 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.103 0.020 1 3
HS Mercapto radical rSH 1.341   1.362 0.021 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.574 0.023 3 6
C6H6 Fulvene rCC 1.470 ±0.004 1.493 0.023 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.373 0.023 1 4
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.521 0.024 1 2
Li2 Lithium diatomic rLiLi 2.673   2.697 0.024 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.192 0.026 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.116 0.026 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.501 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.160 0.030 1 2
HO2 Hydroperoxy radical rOO 1.331   1.361 0.031 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.751 0.031 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.251 0.032 1 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.458 0.032 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.525 0.032 2 3
HS+ sulfur monohydride cation rHS 1.374   1.407 0.033 1 2
C2H Ethynyl radical rCH 1.047   1.079 0.033 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.034 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.505 0.034 1 2
SiF silicon monofluoride rSiF 1.604   1.639 0.034 1 2
NF nitrogen fluoride rNF 1.317   1.354 0.037 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.017 0.037 6 8
CN Cyano radical rC#N 1.172   1.209 0.037 1 2
MgOH magnesium hydroxide rMgO 1.767   1.805 0.038 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.057 0.039 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.206 0.040 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.511 0.041 1 2
C3H3NO Oxazole rCO 1.357   1.400 0.042 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.268 0.044 1 2
S2 Sulfur diatomic rS=S 1.889   1.937 0.047 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.639 0.048 1 2
OCSe Carbonyl selenide rC=O 1.159   1.208 0.049 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.366 0.050 1 3
NH2CONH2 Urea rNH 0.998   1.047 0.050 4 8
HOBr Hypobromous acid rBrO 1.834   1.885 0.051 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.556 0.051 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.244 0.052 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.183 0.054 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.090 0.057 1 4
SF Monosulfur monofluoride rSF 1.599   1.657 0.057 1 2
HClO4 perchloric acid rHO 0.980   1.038 0.058 3 6
H2O Water rOH 0.958 ±0.000 1.020 0.062 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.336 0.062 1 2
O2 Oxygen diatomic rO=O 1.208   1.272 0.064 1 2
PO Phosphorus monoxide rP=O 1.476   1.542 0.067 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.456 0.069 1 4
HOBr Hypobromous acid rOH 0.961   1.030 0.069 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.287 0.070 2 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.987 0.070 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 1.000 0.070 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.987 0.071 1 2
NH Imidogen rNH 1.036   1.108 0.072 1 2
HO2 Hydroperoxy radical rOH 0.971   1.043 0.072 1 3
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.897 0.072 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.076 0.073 1 2
OH Hydroxyl radical rOH 0.970   1.043 0.074 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.795 0.074 1 2
CCl carbon monochloride rCCl 1.649   1.725 0.076 1 2
CH2NN diazomethane rN=N 1.139   1.215 0.076 2 3
NO Nitric oxide rN=O 1.154 ±0.000 1.230 0.076 1 2
N2 Nitrogen diatomic rN#N 1.098   1.175 0.077 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.518 0.078 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.626 0.080 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.373 0.081 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.584 0.083 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.199 0.084 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.062 0.086 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.289 0.087 2 4
PO- phosphorus monoxide anion rOP 1.540   1.628 0.088 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.734 0.088 1 2
MgOH magnesium hydroxide rOH 0.940   1.029 0.089 1 3
N2O3 Dinitrogen trioxide rN=O 1.142   1.237 0.095 1 3
ScH Scandium monohydride rHSc 1.775 ±0.000 1.872 0.097 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.866 0.104 1 3
SCl sulfur monochloride rSCl 1.975   2.081 0.106 1 2
SO Sulfur monoxide rS=O 1.481   1.587 0.106 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.293 0.113 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.101 0.113 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.538 0.114 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.560 0.117 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.724 0.117 1 2
O2+ diatomic oxygen cation rOO 1.116   1.234 0.118 1 2
NO+ nitric oxide cation rN=O 1.066   1.187 0.121 1 2
BrO Bromine monoxide rOBr 1.718   1.841 0.124 1 2
OH- hydroxide anion rOH 0.964   1.100 0.136 1 2
CaCl calcium monochloride rClCa 2.437   2.579 0.142 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.742 0.146 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.900 0.153 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.751 0.155 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.741 0.156 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.582 0.169 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.885 0.172 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.068 0.177 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.734 0.189 1 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.247 0.207 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.747 0.208 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.196 0.229 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.914 0.311 1 3
C3H3NO Oxazole rCH 1.075   1.428 0.353 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.456 0.369 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.791 0.377 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 2.055 0.414 1 3
230 molecules.