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 CCD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.007 -0.070 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.414 -0.053 1 2
CN Cyano radical rC#N 1.172   1.135 -0.037 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.740 -0.035 1 2
C2H Ethynyl radical rC#C 1.217   1.184 -0.033 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.485 -0.031 4 5
N2O3 Dinitrogen trioxide rN=O 1.217   1.193 -0.024 2 5
C3H8O2 1,3-Propanediol rOH 0.980   0.956 -0.024 6 8
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.093 -0.023 1 2
FO Oxygen monofluoride rFO 1.354   1.333 -0.021 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.133 -0.021 1 2
CuH Copper monohydride rHCu 1.463   1.443 -0.019 1 2
HO2 Hydroperoxy radical rOO 1.331   1.312 -0.019 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.097 -0.018 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.463 -0.017 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.277 -0.015 1 2
C9H8 Indene rCC 1.415 ±0.170 1.401 -0.014 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.205 -0.014 1 4
BN boron nitride rB=N 1.325   1.311 -0.014 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.336 -0.014 1 4
C2H5F fluoroethane rCF 1.398 ±0.007 1.384 -0.014 1 3
HClO4 perchloric acid rHO 0.980   0.967 -0.013 3 6
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.357 -0.013 1 2
HS+ sulfur monohydride cation rHS 1.374   1.362 -0.013 1 2
O2 Oxygen diatomic rO=O 1.208   1.195 -0.012 1 2
OCSe Carbonyl selenide rC=O 1.159   1.147 -0.012 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.087 -0.012 1 6
SiC silicon monocarbide rC-Si 1.722   1.711 -0.011 1 2
O2+ diatomic oxygen cation rOO 1.116   1.106 -0.010 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.463 -0.010 1 3
BeO beryllium oxide rBe=O 1.331   1.321 -0.010 1 2
F2 Fluorine diatomic rFF 1.412   1.402 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.192 -0.010 2 4
PO Phosphorus monoxide rP=O 1.476   1.467 -0.009 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.380 -0.008 1 4
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.600 -0.007 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.433 -0.007 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.911 -0.007 1 2
CH2NN diazomethane rN=N 1.139   1.133 -0.006 2 3
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.339 -0.006 2 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.911 -0.006 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.438 -0.005 1 2
HO2 Hydroperoxy radical rOH 0.971   0.966 -0.005 1 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.530 -0.005 1 2
NO+ nitric oxide cation rN=O 1.066   1.061 -0.005 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.312 -0.004 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.467 -0.004 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.176 -0.004 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.500 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.086 -0.004 1 3
CH2 Methylene rCH 1.085   1.082 -0.003 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.674 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.088 -0.002 1 4
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
OH Hydroxyl radical rOH 0.970   0.968 -0.002 1 2
H2CS Thioformaldehyde rC=S 1.611   1.609 -0.002 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.191 -0.001 2 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.086 -0.000 3 7
HOBr Hypobromous acid rOH 0.961   0.961 -0.000 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.021 -0.000 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 0.000 1 4
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.275 0.000 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.537 0.001 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.178 0.001 1 2
HS Mercapto radical rSH 1.341   1.342 0.001 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.427 0.001 1 2
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
H2 Hydrogen diatomic rHH 0.741   0.743 0.001 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.611 0.002 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.268 0.002 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.144 0.002 1 3
BeH beryllium monohydride rBeH 1.343   1.345 0.002 1 2
C3H6 Cyclopropane rCH 1.083   1.085 0.002 1 4
LiF lithium fluoride rLiF 1.564 ±0.000 1.566 0.002 1 2
C4H8 cyclobutane rCH 1.093   1.096 0.002 1 5
LiO lithium oxide rLiO 1.688   1.691 0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
CH2NN diazomethane rHC 1.075   1.077 0.002 1 4
H2Se Hydrogen selenide rHSe 1.460   1.463 0.003 1 2
P2 Phosphorus diatomic rP#P 1.893   1.896 0.003 1 2
C2H2 Acetylene rCH 1.063   1.066 0.003 1 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.111 0.003 1 5
C4H8 cyclobutane rCH 1.091   1.094 0.003 1 6
N2 Nitrogen diatomic rN#N 1.098   1.101 0.003 1 2
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.087 0.003 2 6
LiH Lithium Hydride rLiH 1.595 ±0.000 1.598 0.004 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.330 0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
C2H2 Acetylene rC#C 1.203   1.206 0.004 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.094 0.004 2 7
BF3 Borane, trifluoro- rBF 1.307   1.311 0.004 1 2
OH- hydroxide anion rOH 0.964   0.968 0.004 1 2
CH2NN diazomethane rC=N 1.300   1.304 0.004 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.096 0.005 2 6
CuF Copper monofluoride rCuF 1.745 ±0.000 1.750 0.005 1 2
BH Boron monohydride rBH 1.232   1.238 0.005 1 2
CH4 Methane rCH 1.087 ±0.001 1.093 0.006 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.172 0.006 2 3
SO+ sulfur monoxide cation rO=S 1.424   1.430 0.006 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.136 0.006 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.420 0.006 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.517 0.006 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.940 0.006 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.948 0.006 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.089 0.007 1 3
C3H3NO Oxazole rCO 1.357   1.364 0.007 1 5
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.832 0.007 1 2
PO- phosphorus monoxide anion rOP 1.540   1.548 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.933 0.008 1 4
CH3NH2 methyl amine rCH 1.093 ±0.000 1.101 0.009 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.771 0.009 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.422 0.009 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.884 0.009 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.484 0.009 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.096 0.010 3 5
GeH germylidene rHGe 1.588   1.598 0.010 1 2
C3H6 Cyclopropane rCC 1.501   1.511 0.010 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.043 0.010 1 4
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.276 0.012 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.517 0.012 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.936 0.012 1 3
SO Sulfur monoxide rS=O 1.481   1.495 0.014 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.723 0.014 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.508 0.015 2 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.015 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.667 0.015 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.186 0.015 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.762 0.015 1 3
SiF silicon monofluoride rSiF 1.604   1.620 0.016 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.517 0.017 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.487 0.017 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.659 0.018 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.664 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.065 0.018 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.608 0.018 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.949 0.019 2 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.615 0.019 1 3
AlC Aluminum carbide rC=Al 1.955   1.974 0.019 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.829 0.019 1 3
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.986 0.019 1 2
Li2 Lithium diatomic rLiLi 2.673   2.693 0.020 1 2
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.795 0.020 1 2
As2 Arsenic diatomic rAs#As 2.103   2.124 0.022 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.908 0.022 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.567 0.022 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.384 0.023 1 2
B2 Boron diatomic rBB 1.590   1.613 0.023 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.026 0.024 1 2
HOBr Hypobromous acid rBrO 1.834   1.858 0.024 2 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.610 0.025 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.564 0.025 1 5
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.001 0.025 1 2
SF Monosulfur monofluoride rSF 1.599   1.625 0.025 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.431 0.027 1 4
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.741 0.028 1 4
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.194 0.028 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.765 0.029 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.193 0.029 1 2
As4 Arsenic tetramer rAsAs 2.435   2.465 0.030 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.535 0.033 1 2
PS phosphorus sulfide rP=S 1.900   1.934 0.034 1 2
AlN Aluminum nitride rN#Al 1.786   1.821 0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.927 0.036 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.757 0.036 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.798 0.039 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.707 0.042 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.178 0.042 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.793 0.048 1 2
SCl sulfur monochloride rSCl 1.975   2.024 0.048 1 2
BrO Bromine monoxide rOBr 1.718   1.766 0.048 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.100 0.049 1 2
NaLi lithium sodium rLiNa 2.889   2.938 0.049 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.037 0.049 1 2
CaCl calcium monochloride rClCa 2.437   2.486 0.050 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.656 0.053 1 3
Cu2 Copper dimer rCuCu 2.220   2.277 0.057 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.600 0.070 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.258 0.218 1 3
C3H3NO Oxazole rCH 1.075   1.393 0.318 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.406 0.319 1 2
192 molecules.