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 PBEPBE/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.844 -0.745 1 2
NaLi lithium sodium rLiNa 2.889   2.463 -0.426 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.439 -0.335 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.683 -0.204 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.313 -0.189 1 2
GeH germylidene rHGe 1.588   1.415 -0.173 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.772 -0.154 1 2
LiCl- lithium chloride anion rLiCl 2.180   2.031 -0.149 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.215 -0.146 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.604 -0.142 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.059 -0.111 1 2
As2 Arsenic diatomic rAs#As 2.103   1.999 -0.103 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.463 -0.101 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.556 -0.096 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.944 -0.077 1 2
AlS Aluminum sulfide rAlS 2.029   1.963 -0.066 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.479 -0.056 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.542 -0.053 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.212 -0.053 1 2
As4 Arsenic tetramer rAsAs 2.435   2.387 -0.048 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.035 -0.043 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.666 -0.043 1 3
AlC Aluminum carbide rC=Al 1.955   1.918 -0.037 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.476 -0.035 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.660 -0.032 1 2
B2 Boron diatomic rBB 1.590   1.560 -0.030 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.574 -0.028 1 2
C6H5OCH3 Anisole rCO 1.399   1.372 -0.027 1 7
C6H6 Fulvene rCH 1.130 ±0.030 1.104 -0.026 2 7
BeF Beryllium monofluoride rBeF 1.361   1.335 -0.026 1 2
AlN Aluminum nitride rN#Al 1.786   1.762 -0.024 1 2
F2 Fluorine diatomic rFF 1.412   1.388 -0.024 1 2
LiO lithium oxide rLiO 1.688   1.665 -0.023 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.460 -0.020 1 2
BS boron sulfide rBS 1.609   1.591 -0.018 1 2
P2 Phosphorus diatomic rP#P 1.893   1.880 -0.013 1 2
BeH beryllium monohydride rBeH 1.343   1.330 -0.012 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.315 -0.012 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.505 -0.010 4 5
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.258 -0.010 1 2
C6H5OCH3 Anisole rCO 1.433   1.423 -0.010 7 8
BH3 boron trihydride rBH 1.190   1.180 -0.010 1 2
D2 Deuterium diatomic rDD 0.742   0.734 -0.007 1 2
H2 Hydrogen diatomic rHH 0.741   0.734 -0.007 1 2
HD Deuterium hydride rDH 0.741   0.734 -0.007 1 2
AlO Aluminum monoxide rAlO 1.618   1.612 -0.006 1 2
SiH Silylidyne rSiH 1.520   1.519 -0.001 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.474 0.001 1 3
C9H8 Indene rCC 1.415 ±0.170 1.416 0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.578 0.003 3 4
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.115 0.004 3 4
HSe Selenium monohydride rHSe 1.475 ±0.010 1.479 0.004 1 2
C2H Ethynyl radical rC#C 1.217   1.222 0.005 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.106 0.006 3 6
BeCl beryllium chloride rBeCl 1.797   1.804 0.007 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.352 0.007 2 3
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.380 0.010 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.885 0.010 1 2
H2Se Hydrogen selenide rHSe 1.460   1.472 0.012 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.368 0.013 3 5
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.750 0.014 1 2
C4H8 cyclobutane rCH 1.093   1.107 0.014 1 5
C2H5F fluoroethane rCF 1.398 ±0.007 1.412 0.014 1 3
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.106 0.014 3 9
C6H6 Fulvene rC=C 1.349 ±0.002 1.363 0.014 1 2
CH4 Methane rCH 1.087 ±0.001 1.102 0.015 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.106 0.015 2 6
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.105 0.015 1 3
BeO beryllium oxide rBe=O 1.331   1.346 0.016 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.106 0.016 2 7
C4H8 cyclobutane rCH 1.091   1.107 0.016 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.104 0.018 3 7
CH2 Methylene rCH 1.085   1.104 0.019 1 2
CH3NC methyl isocyanide rCH 1.094   1.113 0.019 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.105 0.019 3 8
SiH+ silicon monohydride cation rHSi 1.504   1.524 0.020 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.496 0.020 5 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.106 0.022 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.100 0.022 3 9
FO Oxygen monofluoride rFO 1.354   1.377 0.022 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.102 0.022 5 11
CH3NH2 methyl amine rCH 1.093 ±0.000 1.116 0.023 1 3
CH2NN diazomethane rHC 1.075   1.099 0.024 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.701 0.024 1 2
C2H3 vinyl rCH 1.085   1.110 0.025 2 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.561 0.025 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.090 0.028 4 5
BH Boron monohydride rBH 1.232   1.261 0.029 1 2
P2+ phosphorus dimer cation rPP 1.986   2.015 0.029 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.137 0.029 1 5
C2 Carbon diatomic rC=C 1.243   1.272 0.030 1 2
BO boron monoxide rB=O 1.205   1.234 0.030 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.116 0.030 3 5
C6H6 Fulvene rCC 1.470 ±0.004 1.500 0.030 1 3
PH+ phosphorus monohydride cation rHP 1.435   1.465 0.030 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.121 0.030 1 2
BH+ boron monohydride cation rHB 1.215   1.246 0.031 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.127 0.032 1 4
CH2NN diazomethane rC=N 1.300   1.332 0.032 1 2
PS phosphorus sulfide rP=S 1.900   1.932 0.032 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.384 0.034 1 4
BN boron nitride rB=N 1.325   1.360 0.035 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.126 0.036 1 4
SH Mercapto radical rSH 1.341   1.377 0.036 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.588 0.037 3 6
C3H5 Allyl radical rCH 1.069   1.106 0.037 1 2
Li2 Lithium diatomic rLiLi 2.673   2.711 0.038 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.215 0.038 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.169 0.039 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.534 0.041 2 3
C2H Ethynyl radical rCH 1.047   1.088 0.042 1 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.472 0.046 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.267 0.048 1 4
SH+ sulfur monohydride cation rHS 1.374   1.422 0.048 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.214 0.048 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.520 0.050 1 2
CN Cyano radical rC#N 1.172   1.226 0.054 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.035 0.055 6 8
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.092 0.055 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.526 0.055 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.074 0.055 2 6
SiF silicon monofluoride rSiF 1.604   1.661 0.056 1 2
NF nitrogen fluoride rNF 1.317   1.374 0.057 1 2
C3H3NO Oxazole rCO 1.357   1.415 0.058 1 5
MgOH magnesium hydroxide rMgO 1.767   1.825 0.058 1 2
HO2 Hydroperoxy radical rOO 1.331   1.389 0.058 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.225 0.059 2 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.285 0.061 1 2
HBr+ hydrogen bromide cation rHBr 1.448   1.511 0.063 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.380 0.064 1 3
NH2CONH2 Urea rNH 0.998   1.062 0.064 4 8
C2H5F fluoroethane rCC 1.505 ±0.007 1.571 0.066 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.259 0.067 2 4
HF+ hydrogen fluoride cation rHF 1.014   1.083 0.068 1 2
OCSe Carbonyl selenide rC=O 1.159   1.227 0.069 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.104 0.071 1 4
S2 Sulfur diatomic rS=S 1.889   1.962 0.073 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.664 0.074 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.203 0.074 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.349 0.075 1 2
HClO4 perchloric acid rHO 0.980   1.057 0.077 3 6
H2O Water rOH 0.958 ±0.000 1.038 0.080 1 2
SF Monosulfur monofluoride rSF 1.599   1.681 0.081 1 2
HOBr Hypobromous acid rBrO 1.834   1.916 0.082 2 3
NO- nitric oxide anion rN=O 1.258 ±0.010 1.341 0.083 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 1.016 0.086 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.475 0.087 1 4
HOBr Hypobromous acid rOH 0.961   1.048 0.087 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 1.006 0.088 1 2
NH Imidogen rNH 1.036   1.125 0.088 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 1.006 0.089 1 2
HO2 Hydroperoxy radical rOH 0.971   1.060 0.089 1 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.307 0.090 2 5
OH Hydroxyl radical rOH 0.970   1.061 0.091 1 2
O2 Oxygen diatomic rO=O 1.208   1.301 0.093 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.387 0.095 1 2
CH2NN diazomethane rN=N 1.139   1.234 0.095 2 3
PO Phosphorus monoxide rP=O 1.476   1.571 0.095 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.098 0.096 1 2
N2 Nitrogen diatomic rN#N 1.098   1.195 0.098 1 2
N3 azide radical rNN 1.181   1.282 0.100 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.926 0.101 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.256 0.102 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.599 0.102 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.220 0.105 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.652 0.106 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.881 0.106 1 2
MgOH magnesium hydroxide rOH 0.940   1.048 0.108 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.548 0.108 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.085 0.109 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.312 0.110 2 4
PF+ phosphorus monofluoride cation rFP 1.500   1.612 0.112 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.257 0.115 1 3
PO- phosphorus monoxide anion rOP 1.540   1.658 0.118 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.188 0.118 1 2
SCl sulfur monochloride rSCl 1.975   2.098 0.123 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.438 0.123 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.770 0.124 1 2
SO Sulfur monoxide rS=O 1.481   1.617 0.136 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.899 0.137 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.127 0.139 1 2
BrO Bromine monoxide rOBr 1.718   1.859 0.141 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.585 0.142 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.570 0.146 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.754 0.147 1 2
NO+ nitric oxide cation rN=O 1.066   1.216 0.150 1 2
O2+ diatomic oxygen cation rOO 1.116   1.268 0.152 1 2
CaCl calcium monochloride rClCa 2.437   2.592 0.156 1 2
OH- hydroxide anion rOH 0.964   1.126 0.162 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.770 0.174 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.801 0.190 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.603 0.190 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.944 0.197 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.785 0.199 1 3
CuH Copper monohydride rHCu 1.463   1.669 0.206 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.100 0.208 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.264 0.224 1 3
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.770 0.225 1 4
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.309 0.228 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.200 0.233 1 2
C3H3NO Oxazole rCH 1.075   1.438 0.363 3 4
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.796 0.382 1 2
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.474 0.387 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.803 0.399 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.168 0.527 1 3
206 molecules.