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 MP2=FULL/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 1.988 -0.090 1 2
PS phosphorus sulfide rP=S 1.900   1.817 -0.083 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.710 -0.066 1 2
CuH Copper monohydride rHCu 1.463   1.402 -0.060 1 2
CuO Copper Monoxide rCuO 1.724 ±0.000 1.672 -0.052 1 2
CN Cyano radical rC#N 1.172   1.129 -0.042 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.222 -0.042 1 2
C2H Ethynyl radical rC#C 1.217   1.178 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.362 -0.037 1 7
CuF Copper monofluoride rCuF 1.745 ±0.000 1.716 -0.029 1 2
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
HO2 Hydroperoxy radical rOO 1.331   1.308 -0.022 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.022 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.959 -0.021 6 8
SiC silicon monocarbide rC-Si 1.722   1.701 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.094 -0.021 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.091 -0.020 3 4
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.515 -0.020 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.134 -0.019 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.461 -0.019 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.454 -0.019 1 3
HS+ sulfur monohydride cation rHS 1.374   1.356 -0.018 1 2
C6H5OCH3 Anisole rCO 1.433   1.415 -0.018 7 8
C3H8O2 Methane, dimethoxy- rCO 1.432   1.418 -0.014 4 6
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.278 -0.014 1 2
C9H8 Indene rCC 1.415 ±0.170 1.402 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
KF Potassium Fluoride rKF 2.171 ±0.000 2.160 -0.011 1 2
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.339 -0.011 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
HClO4 perchloric acid rHO 0.980   0.970 -0.010 3 6
GeH germylidene rHGe 1.588   1.579 -0.009 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.361 -0.009 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.389 -0.009 1 3
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.489 -0.008 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.463 -0.008 1 2
NF nitrogen fluoride rNF 1.317   1.309 -0.008 1 2
PO Phosphorus monoxide rP=O 1.476   1.468 -0.008 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.497 -0.008 1 2
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
CH2 Methylene rCH 1.085   1.078 -0.007 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.504 -0.006 1 2
CH3CH(NH2)COOH Alanine rCC 1.544   1.538 -0.006 3 4
SiH4 Silane rSiH 1.480 ±0.000 1.473 -0.006 1 2
H2Se Hydrogen selenide rHSe 1.460   1.454 -0.006 1 2
AlS Aluminum sulfide rAlS 2.029   2.024 -0.005 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.912 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.005 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.912 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.215 -0.004 1 4
OH Hydroxyl radical rOH 0.970   0.966 -0.004 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.017 -0.004 1 2
SiH Silylidyne rSiH 1.520   1.516 -0.004 1 2
CH3NC methyl isocyanide rCH 1.094   1.090 -0.004 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
BeH beryllium monohydride rBeH 1.343   1.339 -0.003 1 2
HS Mercapto radical rSH 1.341   1.338 -0.003 1 2
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.512 -0.003 4 5
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.423 -0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.313 -0.003 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.931 -0.003 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.088 -0.002 1 4
HI Hydrogen iodide rHI 1.609 ±0.000 1.607 -0.002 1 2
NH Imidogen rNH 1.036   1.034 -0.002 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.088 -0.002 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.093 -0.002 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
HO2 Hydroperoxy radical rOH 0.971   0.969 -0.002 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.241 -0.001 1 2
C3H4O Cyclopropanone rCC 1.575   1.574 -0.001 3 4
C5H8 Ethenylcyclopropane rCC 1.475   1.474 -0.001 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.387 -0.001 1 4
OCSe Carbonyl selenide rC=Se 1.709   1.708 -0.001 1 3
Cu2 Copper dimer rCuCu 2.220   2.219 -0.001 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.274 -0.001 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.594 -0.001 1 2
BH Boron monohydride rBH 1.232   1.231 -0.001 1 2
H2O Water rOH 0.958 ±0.000 0.957 -0.001 1 2
F2 Fluorine diatomic rFF 1.412   1.412 -0.000 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.942 -0.000 1 2
BH3 boron trihydride rBH 1.190   1.190 0.000 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.001 1 5
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.926 0.001 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.087 0.001 3 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.927 0.001 1 2
CH2NN diazomethane rN=N 1.139   1.140 0.001 2 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.328 0.001 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.181 0.001 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.091 0.001 2 7
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
H2CS Thioformaldehyde rC=S 1.611   1.613 0.002 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.053 0.002 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.093 0.002 2 6
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
CH4 Methane rCH 1.087 ±0.001 1.090 0.003 1 2
LiO lithium oxide rLiO 1.688   1.691 0.003 1 2
OH- hydroxide anion rOH 0.964   0.967 0.003 1 2
BS boron sulfide rBS 1.609   1.612 0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
BO boron monoxide rB=O 1.205   1.208 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.801 0.004 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.112 0.004 1 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.879 0.004 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.447 0.004 1 2
HOBr Hypobromous acid rOH 0.961   0.965 0.004 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.657 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.767 0.005 1 3
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.135 0.005 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.929 0.005 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.682 0.006 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.511 0.006 1 2
C2H3 vinyl rCH 1.085   1.091 0.006 2 4
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.039 0.006 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.208 0.006 2 4
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.006 1 2
CCl carbon monochloride rCCl 1.649   1.656 0.006 1 2
C3H3NO Oxazole rCO 1.357   1.364 0.006 1 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.099 0.007 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.500 0.007 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.477 0.007 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.178 0.007 1 2
OCSe Carbonyl selenide rC=O 1.159   1.166 0.008 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.700 0.008 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.094 0.008 3 5
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.505 0.008 1 2
MgOH magnesium hydroxide rOH 0.940   0.949 0.009 1 3
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
CO Carbon monoxide rC#O 1.128 ±0.000 1.138 0.010 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.784 0.010 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.607 0.011 1 2
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.427 0.013 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.900 0.013 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.760 0.013 1 3
CH3CH(NH2)COOH Alanine rCC 1.509   1.522 0.013 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.157 0.015 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.982 0.015 1 2
B2 Boron diatomic rBB 1.590   1.605 0.015 1 2
O2 Oxygen diatomic rO=O 1.208   1.223 0.015 1 2
BeF Beryllium monofluoride rBeF 1.361   1.377 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.016 1 3
SF Monosulfur monofluoride rSF 1.599   1.615 0.016 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.398 0.016 1 4
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.182 0.016 2 3
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.181 0.017 1 2
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
BeO beryllium oxide rBe=O 1.331   1.348 0.017 1 2
CH2NN diazomethane rC=N 1.300   1.318 0.018 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.020 0.018 1 2
C3H5 Allyl radical rCH 1.069   1.087 0.018 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.764 0.019 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.432 0.019 1 2
NO+ nitric oxide cation rN=O 1.066   1.085 0.019 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.380 0.019 1 2
SiF silicon monofluoride rSiF 1.604   1.625 0.021 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.951 0.021 2 3
N2 Nitrogen diatomic rN#N 1.098   1.119 0.021 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.997 0.021 1 2
C2 Carbon diatomic rC=C 1.243   1.265 0.022 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.688 0.023 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.526 0.024 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.615 0.024 1 2
As4 Arsenic tetramer rAsAs 2.435   2.460 0.025 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.525 0.025 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
HOBr Hypobromous acid rBrO 1.834   1.859 0.025 2 3
AlO Aluminum monoxide rAlO 1.618   1.644 0.027 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.634 0.027 1 2
MgOH magnesium hydroxide rMgO 1.767   1.794 0.027 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.695 0.029 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.803 0.029 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.559 0.029 1 2
BrO Bromine monoxide rOBr 1.718   1.748 0.030 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.676 0.030 1 2
S2 Sulfur diatomic rS=S 1.889   1.919 0.030 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.166 0.030 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.575 0.030 1 4
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.498 0.031 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.841 0.031 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.767 0.031 1 2
SO Sulfur monoxide rS=O 1.481   1.513 0.032 1 2
P2 Phosphorus diatomic rP#P 1.893   1.925 0.032 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.628 0.032 1 3
NS+ nitrogen sulfide cation rNS 1.440   1.473 0.033 1 2
AlN Aluminum nitride rN#Al 1.786   1.819 0.033 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.437 0.033 1 4
SCl sulfur monochloride rSCl 1.975   2.012 0.037 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.203 0.037 1 2
O2+ diatomic oxygen cation rOO 1.116   1.154 0.038 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.864 0.039 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.578 0.039 1 5
Cl2 Chlorine diatomic rClCl 1.988   2.028 0.040 1 2
CaCl calcium monochloride rClCa 2.437   2.478 0.041 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.802 0.043 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.935 0.044 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.468 0.044 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.630 0.044 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.769 0.048 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.691 0.050 1 3
As2 Arsenic diatomic rAs#As 2.103   2.154 0.051 1 2
NaLi lithium sodium rLiNa 2.889   2.941 0.052 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.751 0.062 1 2
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.783 0.070 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.707 0.104 1 3
FO Oxygen monofluoride rFO 1.354   1.498 0.144 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.252 0.212 1 3
C3H3NO Oxazole rCH 1.075   1.387 0.312 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.407 0.320 1 2
223 molecules.