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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.847 -0.742 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.109 -0.421 1 2
NaLi lithium sodium rLiNa 2.889   2.486 -0.403 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.439 -0.335 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.657 -0.229 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.319 -0.183 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.749 -0.176 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.025 -0.155 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.215 -0.146 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.525 -0.127 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.437 -0.126 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.048 -0.123 1 2
GeH germylidene rHGe 1.588   1.475 -0.113 1 2
LiO lithium oxide rLiO 1.688   1.577 -0.111 1 2
AlS Aluminum sulfide rAlS 2.029   1.921 -0.108 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.651 -0.094 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.932 -0.089 1 2
Si2 Silicon diatomic rSiSi 2.246   2.178 -0.068 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.527 -0.068 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.536 -0.066 1 2
F2 Fluorine diatomic rFF 1.412   1.348 -0.064 1 2
B2 Boron diatomic rBB 1.590   1.535 -0.055 1 2
BeF Beryllium monofluoride rBeF 1.361   1.307 -0.054 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.481 -0.054 1 2
BS boron sulfide rBS 1.609   1.564 -0.045 1 2
C2H Ethynyl radical rC#C 1.217   1.174 -0.042 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.440 -0.040 1 2
AlC Aluminum carbide rC=Al 1.955   1.915 -0.040 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.474 -0.037 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.041 -0.037 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.228 -0.036 1 2
SiH Silylidyne rSiH 1.520   1.488 -0.032 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.678 -0.031 1 3
C6H6 Fulvene rCH 1.130 ±0.030 1.101 -0.029 2 7
AlN Aluminum nitride rN#Al 1.786   1.759 -0.027 1 2
BeH beryllium monohydride rBeH 1.343   1.315 -0.027 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.490 -0.026 4 5
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.304 -0.023 1 2
BN boron nitride rB=N 1.325   1.304 -0.021 1 2
D2 Deuterium diatomic rDD 0.742   0.724 -0.018 1 2
H2 Hydrogen diatomic rHH 0.741   0.724 -0.018 1 2
HD Deuterium hydride rDH 0.741   0.724 -0.018 1 2
BH3 boron trihydride rBH 1.190   1.174 -0.016 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.459 -0.014 1 3
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.678 -0.014 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.101 -0.014 2 6
AlO Aluminum monoxide rAlO 1.618   1.604 -0.014 1 2
CN Cyano radical rC#N 1.172   1.158 -0.014 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.491 -0.014 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.463 -0.012 1 2
As4 Arsenic tetramer rAsAs 2.435   2.424 -0.011 1 2
BO boron monoxide rB=O 1.205   1.200 -0.004 1 2
C3H4O Cyclopropanone rCC 1.575   1.571 -0.004 3 4
BeCl beryllium chloride rBeCl 1.797   1.793 -0.004 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.732 -0.004 1 2
H2Se Hydrogen selenide rHSe 1.460   1.457 -0.003 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.109 -0.002 3 4
BH Boron monohydride rBH 1.232   1.232 -0.000 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.435 0.000 1 2
HO2 Hydroperoxy radical rOO 1.331   1.332 0.001 1 2
As2 Arsenic diatomic rAs#As 2.103   2.106 0.003 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.103 0.003 3 6
C9H8 Indene rCC 1.415 ±0.170 1.419 0.004 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.273 0.004 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.880 0.005 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.404 0.006 1 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.352 0.007 2 3
CH3COCH2CH3 2-Butanone rCH 1.096   1.104 0.008 1 7
CH3COCH2CH3 2-Butanone rCH 1.095   1.103 0.008 4 9
BH+ boron monohydride cation rHB 1.215   1.223 0.008 1 2
CH2 Methylene rCH 1.085   1.094 0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.100 0.010 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.100 0.010 1 4
CH3COCH2CH3 2-Butanone rCH 1.093   1.103 0.010 4 10
C6H6 Fulvene rC=C 1.355 ±0.004 1.366 0.011 3 5
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.101 0.011 1 3
C4H8 cyclobutane rCH 1.093   1.105 0.011 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.103 0.011 3 9
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
CH3COCH2CH3 2-Butanone rCH 1.091   1.103 0.012 1 6
CH4 Methane rCH 1.087 ±0.001 1.099 0.012 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.361 0.012 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.103 0.013 2 7
SH Mercapto radical rSH 1.341   1.354 0.013 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.099 0.013 3 7
DS Mercapto-d rSD 1.341   1.354 0.013 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.384 0.014 1 2
C4H8 cyclobutane rCH 1.091   1.105 0.014 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.100 0.014 3 8
CH3COCH2CH3 2-Butanone rCH 1.093   1.107 0.014 3 12
CH3NC methyl isocyanide rCH 1.094   1.108 0.014 1 4
C2H3 vinyl rCH 1.085   1.101 0.016 2 4
SiF silicon monofluoride rSiF 1.604   1.621 0.016 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.125 0.017 1 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.515 0.018 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.102 0.018 2 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.111 0.018 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.099 0.019 5 11
MgOH magnesium hydroxide rMgO 1.767   1.786 0.019 1 2
SH+ sulfur monohydride cation rHS 1.374   1.394 0.019 1 2
C6H6 Fulvene rCH 1.078 ±0.005 1.098 0.020 3 9
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.084 0.021 4 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.112 0.022 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.117 0.022 1 4
C6H5OCH3 Anisole rCO 1.399   1.422 0.023 1 7
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.111 0.025 3 5
CH3COCH2CH3 2-Butanone rCC 1.531   1.558 0.027 3 4
Li2 Lithium diatomic rLiLi 2.673   2.700 0.027 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.563 0.027 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.618 0.028 1 2
NF nitrogen fluoride rNF 1.317   1.345 0.028 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.378 0.028 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.704 0.028 1 2
HF+ hydrogen fluoride cation rHF 1.014   1.043 0.028 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.119 0.029 1 4
PS phosphorus sulfide rP=S 1.900   1.929 0.029 1 2
C6H5OCH3 Anisole rCO 1.433   1.462 0.029 7 8
CH2NN diazomethane rHC 1.075   1.106 0.031 1 4
C2H Ethynyl radical rCH 1.047   1.078 0.031 1 3
C3H8O2 Methane, dimethoxy- rCO 1.432   1.464 0.032 4 6
C3H5 Allyl radical rCH 1.069   1.101 0.032 1 2
C2 Carbon diatomic rC=C 1.243   1.274 0.032 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.162 0.032 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.585 0.034 3 6
C3H8O2 1,3-Propanediol rOH 0.980   1.014 0.034 6 8
C6H6 Fulvene rCC 1.476 ±0.008 1.510 0.034 5 6
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.155 0.039 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.511 0.041 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.059 0.041 2 6
CuH Copper monohydride rHCu 1.463   1.504 0.041 1 2
BeO beryllium oxide rBe=O 1.331   1.373 0.042 1 2
SF Monosulfur monofluoride rSF 1.599   1.643 0.043 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.303 0.045 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.516 0.045 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.082 0.046 1 2
SeO Selenium monoxide rSeO 1.639 ±0.001 1.685 0.046 1 2
HOBr Hypobromous acid rBrO 1.834   1.880 0.046 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.266 0.047 1 4
C3H3NO Oxazole rCO 1.357   1.405 0.047 1 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.541 0.048 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.226 0.049 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.477 0.051 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.368 0.052 1 3
P2 Phosphorus diatomic rP#P 1.893   1.946 0.052 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.221 0.055 2 3
NH2CONH2 Urea rNH 0.998   1.054 0.056 4 8
H2O Water rOH 0.958 ±0.000 1.014 0.056 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.975 0.058 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.091 0.058 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.975 0.058 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.062 0.059 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.285 0.061 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.531 0.061 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.567 0.062 1 2
NH Imidogen rNH 1.036   1.099 0.062 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.563 0.063 1 2
CH3COCH2CH3 2-Butanone rCC 1.512   1.575 0.063 2 3
OH Hydroxyl radical rOH 0.970   1.033 0.063 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.356 0.064 1 2
HO2 Hydroperoxy radical rOH 0.971   1.035 0.064 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.257 0.065 2 4
OCSe Carbonyl selenide rC=O 1.159   1.224 0.065 1 2
HOBr Hypobromous acid rOH 0.961   1.028 0.067 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.999 0.069 2 3
CH2NN diazomethane rN=N 1.139   1.208 0.069 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.198 0.070 1 2
N3 azide radical rNN 1.181   1.254 0.073 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.720 0.074 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.462 0.075 1 4
S2 Sulfur diatomic rS=S 1.889   1.964 0.075 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.052 0.076 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.460 0.078 1 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.624 0.078 1 2
PO- phosphorus monoxide anion rOP 1.540   1.621 0.081 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.525 0.082 1 2
PO Phosphorus monoxide rP=O 1.476   1.560 0.084 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.154 0.084 1 2
MgOH magnesium hydroxide rOH 0.940   1.027 0.087 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.852 0.090 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.588 0.091 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.408 0.093 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.310 0.093 2 5
P2+ phosphorus dimer cation rPP 1.986   2.079 0.094 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.250 0.096 1 2
BrO Bromine monoxide rOBr 1.718   1.817 0.099 1 2
O2 Oxygen diatomic rO=O 1.208   1.308 0.100 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.878 0.103 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.094 0.106 1 2
SCl sulfur monochloride rSCl 1.975   2.081 0.106 1 2
SO Sulfur monoxide rS=O 1.481   1.588 0.107 1 2
CH2NN diazomethane rC=N 1.300   1.412 0.112 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.315 0.113 2 4
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.720 0.124 1 2
OH- hydroxide anion rOH 0.964   1.093 0.129 1 2
N2 Nitrogen diatomic rN#N 1.098   1.229 0.131 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.878 0.131 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.545 0.133 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.742 0.135 1 2
FO Oxygen monofluoride rFO 1.354   1.501 0.147 1 2
CaCl calcium monochloride rClCa 2.437   2.586 0.150 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.295 0.153 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.746 0.161 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.720 0.175 1 4
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.019 0.194 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.244 0.204 1 3
NO+ nitric oxide cation rN=O 1.066   1.284 0.218 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.668 0.228 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.700 0.276 1 2
C3H3NO Oxazole rCH 1.075   1.443 0.368 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.460 0.373 1 2
210 molecules.