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 CCSD(T)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
LiOH lithium hydroxide rOH 0.969   0.958 -0.011 1 3
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.105 -0.006 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.543 -0.003 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.290 -0.002 1 2
HClO4 perchloric acid rHO 0.980   0.980 -0.000 3 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.480 -0.000 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.099 -0.000 1 6
HSe Selenium monohydride rHSe 1.475 ±0.010 1.475 0.000 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.474 0.003 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.003 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.538 0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.541 0.005 1 2
B2H6 Diborane rBH 1.200   1.206 0.006 1 5
HS+ sulfur monohydride cation rHS 1.374   1.380 0.006 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.474 0.007 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.933 0.007 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.161 0.007 1 2
HO2 Hydroperoxy radical rOH 0.971   0.978 0.008 1 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.026 0.008 2 6
H2O Water rOH 0.958 ±0.000 0.966 0.008 1 2
O2 Oxygen diatomic rO=O 1.208   1.216 0.009 1 2
O2+ diatomic oxygen cation rOO 1.116   1.126 0.009 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.100 0.010 1 3
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.190 0.010 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.424 0.010 1 2
DO Hydroxyl-d rDO 0.970   0.980 0.010 1 2
H2Se Hydrogen selenide rHSe 1.460   1.470 0.010 1 2
OH Hydroxyl radical rOH 0.970   0.980 0.010 1 2
CH2 Methylene rCH 1.085   1.096 0.011 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.101 0.011 1 4
HO2 Hydroperoxy radical rOO 1.331   1.341 0.011 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.491 0.011 1 2
NF nitrogen fluoride rNF 1.317   1.329 0.012 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.128 0.013 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.339 0.013 1 2
HOBr Hypobromous acid rOH 0.961   0.974 0.013 1 2
C4H8 cyclobutane rCH 1.093   1.107 0.013 1 5
C3H6 Cyclopropane rCH 1.083   1.097 0.014 1 4
AsH3 Arsine rHAs 1.511 ±0.000 1.525 0.014 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.789 0.014 1 2
CH2NN diazomethane rC=N 1.300   1.314 0.014 1 2
C4H8 cyclobutane rCH 1.091   1.105 0.014 1 6
B2H6 Diborane rBH 1.320   1.334 0.014 1 3
GeH germylidene rHGe 1.588   1.602 0.014 1 2
AlH aluminum monohydride rAlH 1.648   1.662 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.207 0.015 2 4
C5H8 Ethenylcyclopropane rCC 1.475   1.490 0.015 1 2
CH2NN diazomethane rHC 1.075   1.090 0.015 1 4
C2H Ethynyl radical rC#C 1.217   1.232 0.015 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.290 0.016 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.290 0.016 1 2
C2H2 Acetylene rCH 1.063   1.079 0.016 1 3
BeH beryllium monohydride rBeH 1.343   1.359 0.016 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.016 1 2
CH4 Methane rCH 1.087 ±0.001 1.104 0.017 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.521 0.017 1 2
CH2NN diazomethane rN=N 1.139   1.156 0.017 2 3
HS Mercapto radical rSH 1.341   1.359 0.018 1 2
DS Mercapto-d rSD 1.341   1.359 0.018 1 2
BH3 boron trihydride rBH 1.190   1.209 0.019 1 2
CN Cyano radical rC#N 1.172   1.190 0.019 1 2
D2 Deuterium diatomic rDD 0.742   0.761 0.019 1 2
HD Deuterium hydride rDH 0.741   0.761 0.019 1 2
FO Oxygen monofluoride rFO 1.354   1.374 0.020 1 2
H2 Hydrogen diatomic rHH 0.741   0.761 0.020 1 2
C3H6 Cyclopropane rCC 1.501   1.521 0.020 1 2
NH Imidogen rNH 1.036   1.056 0.020 1 2
C2H3 vinyl rCH 1.085   1.105 0.020 2 4
C3H3NO Oxazole rCO 1.357   1.378 0.020 1 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.513 0.020 2 3
LiOH lithium hydroxide rLiO 1.582   1.602 0.020 1 2
SiH Silylidyne rSiH 1.520   1.540 0.020 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.113 0.020 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.245 0.021 1 2
BF3 Borane, trifluoro- rBF 1.307   1.328 0.021 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.107 0.021 3 5
BN boron nitride rB=N 1.325   1.346 0.021 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.713 0.021 1 2
PH phosphorus monohydride rPH 1.422   1.444 0.021 1 2
N2 Nitrogen diatomic rN#N 1.098   1.119 0.021 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.796 0.022 1 2
OH- hydroxide anion rOH 0.964   0.987 0.023 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.200 0.023 1 2
BH Boron monohydride rBH 1.232   1.256 0.023 1 2
CH Methylidyne rCH 1.120   1.144 0.024 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.619 0.024 1 2
BeCl beryllium monochloride rBeCl 1.797   1.821 0.024 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.676 0.024 1 2
H2CS Thioformaldehyde rC=S 1.611   1.635 0.025 1 2
C2H2 Acetylene rC#C 1.203   1.229 0.026 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.590 0.026 1 2
BCl boron monochloride rBCl 1.719 ±0.000 1.746 0.026 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.292 0.028 1 2
C2 Carbon diatomic rC=C 1.243   1.271 0.028 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.705 0.028 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.469 0.029 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.295 0.029 1 2
SiC silicon monocarbide rC-Si 1.722   1.753 0.031 1 2
C3H5 Allyl radical rCH 1.069   1.101 0.032 1 2
CS carbon monosulfide rC#S 1.535   1.567 0.032 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.199 0.033 1 2
C2H Ethynyl radical rCH 1.047   1.080 0.033 1 3
GeF Germanium monofluoride rF-Ge 1.745   1.779 0.034 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.112 0.035 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.478 0.035 1 2
BeS beryllium sulfide rBe=S 1.742   1.777 0.036 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.924 0.037 1 2
As4 Arsenic tetramer rAsAs 2.435   2.472 0.037 1 2
B2 Boron diatomic rBB 1.590   1.628 0.038 1 2
As2 Arsenic diatomic rAs#As 2.103   2.140 0.038 1 2
BeO beryllium oxide rBe=O 1.331   1.369 0.038 1 2
LiO lithium oxide rLiO 1.688   1.727 0.039 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.204 0.040 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.777 0.041 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.042 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.539 0.042 1 2
SiS silicon monosulfide rSiS 1.929 ±0.000 1.972 0.042 1 2
MgS magnesium sulfide rMgS 2.143   2.186 0.043 1 2
P2 Phosphorus diatomic rP#P 1.893   1.937 0.044 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.077 0.044 1 4
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.710 0.044 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.458 0.046 1 2
F2 Fluorine diatomic rFF 1.412   1.458 0.046 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.471 0.047 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.872 0.047 1 2
PS phosphorus sulfide rP=S 1.900   1.948 0.048 1 2
AlC Aluminum carbide rC=Al 1.955   2.003 0.048 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.645 0.049 1 3
S2 Sulfur diatomic rS=S 1.889   1.939 0.050 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.464 0.050 1 2
Si2 Silicon diatomic rSiSi 2.246   2.296 0.050 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.552 0.050 1 2
HOBr Hypobromous acid rBrO 1.834   1.886 0.052 2 3
BeF Beryllium monofluoride rBeF 1.361   1.413 0.052 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.054 0.052 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.183 0.052 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.649 0.053 1 2
SO Sulfur monoxide rS=O 1.481   1.535 0.054 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.768 0.055 1 4
Li2 Lithium diatomic rLiLi 2.673   2.728 0.055 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.587 0.057 1 2
SF Monosulfur monofluoride rSF 1.599   1.658 0.059 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.818 0.059 1 2
AlN Aluminum nitride rN#Al 1.786   1.846 0.060 1 2
Br2 Bromine diatomic rBrBr 2.281   2.341 0.060 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.952 0.060 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.232 0.061 1 2
PO- phosphorus monoxide anion rOP 1.540   1.602 0.062 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.199 0.063 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.084 0.063 1 2
SCl sulfur monochloride rSCl 1.975   2.039 0.064 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.603 0.064 1 5
SiF silicon monofluoride rSiF 1.604   1.670 0.065 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.656 0.066 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.652 0.066 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.055 0.067 1 2
ClF Chlorine monofluoride rFCl 1.628 ±0.000 1.695 0.067 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.569 0.069 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.474 0.070 1 4
BrO Bromine monoxide rOBr 1.718   1.793 0.076 1 2
NaLi lithium sodium rLiNa 2.889   2.968 0.079 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.723 0.082 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.715 0.112 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.314 0.274 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.414 0.327 1 2
C3H3NO Oxazole rCH 1.075   1.406 0.331 3 4
167 molecules.