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 PBEPBE/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Cu2 Copper dimer rCuCu 2.220   2.015 -0.205 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.684 -0.061 1 2
CuH Copper monohydride rHCu 1.463   1.424 -0.039 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.532 -0.014 1 2
C7H16 heptane rCH 1.121 ±0.007 1.110 -0.011 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.104 -0.011 2 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.764 -0.011 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.462 -0.009 1 2
C9H8 Indene rCC 1.415 ±0.170 1.409 -0.006 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.105 -0.006 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.095 -0.004 1 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.471 0.001 1 2
C6H5OCH3 Anisole rCO 1.399   1.400 0.001 1 7
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.427 0.001 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.020 0.001 2 6
CH2NN diazomethane rC=N 1.300   1.303 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.094 0.004 1 3
CH2 Methylene rCH 1.085   1.090 0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
C5H8 Ethenylcyclopropane rCC 1.475   1.480 0.005 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.096 0.006 1 2
C3H8O2 1,3-Propanediol rOH 0.980   0.986 0.006 6 8
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.096 0.006 1 4
C7H16 heptane rCC 1.534   1.541 0.007 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.093 0.007 3 7
C6H6 Fulvene rCC 1.476 ±0.008 1.483 0.007 5 6
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.352 0.007 2 3
CH3NC methyl isocyanide rCH 1.094   1.102 0.008 1 4
C6H12 Cyclohexane rCH 1.101   1.110 0.008 1 7
D2 Deuterium diatomic rDD 0.742   0.750 0.009 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.357 0.009 1 2
H2 Hydrogen diatomic rHH 0.741   0.750 0.009 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.061 0.009 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.104 0.009 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.546 0.010 1 2
C4H8 cyclobutane rCH 1.093   1.104 0.010 1 5
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
C2H Ethynyl radical rC#C 1.217   1.227 0.011 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 8
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.119 0.011 1 5
C4H8 cyclobutane rCH 1.091   1.102 0.011 1 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.073 0.011 4 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.095 0.011 2 6
C6H6 Fulvene rCH 1.078 ±0.005 1.089 0.011 3 9
NaF sodium fluoride rNaF 1.926 ±0.000 1.938 0.012 1 2
C2H5F fluoroethane rCH 1.090 ±0.007 1.102 0.012 2 7
CH2NN diazomethane rHC 1.075   1.087 0.012 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.556 0.012 3 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.518 0.013 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.104 0.013 2 6
C6H12 Cyclohexane rCH 1.093   1.106 0.013 1 13
CH3Br methyl bromide rCH 1.082 ±0.001 1.095 0.013 1 3
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.483 0.013 1 3
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
CHONH2 formamide rNH 1.001   1.016 0.015 3 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.240 0.016 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.580 0.016 1 2
NH2CONH2 Urea rNH 0.998   1.014 0.016 4 8
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.518 0.016 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.725 0.016 1 3
CHONH2 formamide rNH 1.001   1.018 0.017 3 5
NaH sodium hydride rNaH 1.887 ±0.000 1.903 0.017 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.103 0.017 3 5
CH2CHCH2CH3 1-Butene rCC 1.493   1.510 0.017 2 3
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.345 0.018 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.712 0.020 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.493 0.020 1 3
HSe Selenium monohydride rHSe 1.475 ±0.010 1.498 0.023 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.503 0.023 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.117 0.024 1 3
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.289 0.025 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.534 0.025 2 3
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.560 0.025 1 2
C6H5OCH3 Anisole rCO 1.433   1.459 0.026 7 8
HClO4 perchloric acid rHO 0.980   1.006 0.026 3 6
CN Cyano radical rC#N 1.172   1.199 0.027 1 2
C2H Ethynyl radical rCH 1.047   1.074 0.027 1 3
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.578 0.027 3 6
H2O Water rOH 0.958 ±0.000 0.986 0.028 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.245 0.028 2 5
BeH beryllium monohydride rBeH 1.343   1.371 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
H2Se Hydrogen selenide rHSe 1.460   1.490 0.030 1 2
NaLi lithium sodium rLiNa 2.889   2.920 0.031 1 2
C2 Carbon diatomic rC=C 1.243   1.273 0.031 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.512 0.032 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.543 0.033 1 2
N2 Nitrogen diatomic rN#N 1.098   1.130 0.033 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.199 0.033 2 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.252 0.033 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.211 0.034 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.205 0.034 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.449 0.035 1 2
HO2 Hydroperoxy radical rOH 0.971   1.006 0.035 1 3
CH2NN diazomethane rN=N 1.139   1.175 0.036 2 3
BN boron nitride rB=N 1.325   1.361 0.036 1 2
OCSe Carbonyl selenide rC=O 1.159   1.196 0.037 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.153 0.038 1 2
HOBr Hypobromous acid rOH 0.961   0.999 0.038 1 2
NO+ nitric oxide cation rN=O 1.066   1.104 0.038 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.408 0.038 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.970 0.040 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.169 0.041 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.958 0.041 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.391 0.041 1 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.958 0.042 1 2
BeO beryllium oxide rBe=O 1.331   1.374 0.043 1 2
As2 Arsenic diatomic rAs#As 2.103   2.145 0.043 1 2
GeH germylidene rHGe 1.588   1.631 0.043 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.235 0.043 2 4
LiO lithium oxide rLiO 1.688   1.731 0.043 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.185 0.043 1 3
BH Boron monohydride rBH 1.232   1.276 0.043 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.197 0.043 1 2
HS+ sulfur monohydride cation rHS 1.374   1.418 0.044 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.224 0.044 1 3
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.821 0.046 1 2
B2 Boron diatomic rBB 1.590   1.636 0.046 1 2
C3H3NO Oxazole rCO 1.357   1.405 0.047 1 5
N2O3 Dinitrogen trioxide rN=O 1.202   1.250 0.048 2 4
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.990 0.048 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.925 0.050 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.702 0.050 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.344 0.052 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.368 0.052 1 3
O2+ diatomic oxygen cation rOO 1.116   1.169 0.053 1 2
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.328 0.054 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.452 0.054 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.731 0.054 1 2
OH- hydroxide anion rOH 0.964   1.019 0.055 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.417 0.056 1 2
HS Mercapto radical rSH 1.341   1.397 0.056 1 2
H2CS Thioformaldehyde rC=S 1.611   1.670 0.059 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.984 0.060 1 3
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.591 0.061 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.989 0.064 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.810 0.064 1 2
SiC silicon monocarbide rC-Si 1.722   1.787 0.065 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.455 0.067 1 4
O2 Oxygen diatomic rO=O 1.208   1.274 0.067 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.574 0.070 1 2
SiH Silylidyne rSiH 1.520   1.590 0.070 1 2
F2 Fluorine diatomic rFF 1.412   1.485 0.073 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.008 0.074 1 2
HO2 Hydroperoxy radical rOO 1.331   1.408 0.077 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.100 0.079 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.815 0.079 1 2
AlN Aluminum nitride rN#Al 1.786   1.869 0.082 1 2
FO Oxygen monofluoride rFO 1.354   1.438 0.084 1 2
AlC Aluminum carbide rC=Al 1.955   2.040 0.085 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.751 0.085 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.603 0.087 4 5
Li2 Lithium diatomic rLiLi 2.673   2.760 0.087 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.332 0.089 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.531 0.091 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.562 0.095 1 2
P2 Phosphorus diatomic rP#P 1.893   1.996 0.103 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.931 0.110 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.192 0.115 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.877 0.115 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.864 0.117 1 3
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.880 0.121 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.294 0.122 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.623 0.126 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.293 0.127 1 2
HOBr Hypobromous acid rBrO 1.834   1.962 0.128 2 3
SiF silicon monofluoride rSiF 1.604   1.734 0.130 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.720 0.130 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.108 0.132 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.296 0.132 1 2
As4 Arsenic tetramer rAsAs 2.435   2.572 0.137 1 2
PO Phosphorus monoxide rP=O 1.476   1.615 0.139 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.953 0.143 1 3
PS phosphorus sulfide rP=S 1.900   2.043 0.143 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.182 0.149 1 4
KCl Potassium Chloride rKCl 2.667 ±0.000 2.816 0.150 1 2
BrO Bromine monoxide rOBr 1.718   1.873 0.155 1 2
SF Monosulfur monofluoride rSF 1.599   1.755 0.156 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.931 0.157 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.581 0.157 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.288 0.158 1 2
PO- phosphorus monoxide anion rOP 1.540   1.705 0.165 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.811 0.165 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.992 0.167 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.137 0.170 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.614 0.171 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.673 0.173 1 2
SO Sulfur monoxide rS=O 1.481   1.657 0.176 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.902 0.181 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.594 0.181 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.187 0.184 1 2
Br2 Bromine diatomic rBrBr 2.281   2.467 0.186 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.786 0.190 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.336 0.200 1 2
SCl sulfur monochloride rSCl 1.975   2.186 0.210 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.901 0.212 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.760 0.215 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.802 0.217 1 3
Cl2 Chlorine diatomic rClCl 1.988   2.208 0.220 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.773 0.234 1 5
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.958 0.245 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.138 0.247 1 2
CaCl calcium monochloride rClCa 2.437   2.692 0.255 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.694 0.280 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.704 0.300 1 4
C3H3NO Oxazole rCH 1.075   1.418 0.342 3 4
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.956 0.353 1 3
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.453 0.366 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.409 0.369 1 3
HClO4 perchloric acid rOCl 1.641 ±0.002 2.030 0.389 1 3
213 molecules.