National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.8.

Average Bond Length Differences by Model Chemistry

Calculated at CCD/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.166 -0.080 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.015 -0.063 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.082 -0.048 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.503 -0.033 1 5
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2H Ethynyl radical rC#C 1.217   1.188 -0.028 1 2
C6H5OCH3 Anisole rCO 1.399   1.373 -0.026 1 7
LiCl- lithium chloride anion rLiCl 2.180   2.154 -0.026 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.269 -0.023 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.092 -0.023 2 6
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
BH+ boron monohydride cation rHB 1.215   1.197 -0.018 1 2
SH+ sulfur monohydride cation rHS 1.374   1.357 -0.017 1 2
PH+ phosphorus monohydride cation rHP 1.435   1.418 -0.017 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.458 -0.017 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.519 -0.016 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.464 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C9H8 Indene rCC 1.415 ±0.170 1.400 -0.015 1 2
CH2Cl chloromethyl radical rHC 1.090 ±0.010 1.075 -0.015 1 3
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
B2H6 Diborane rBH 1.320   1.307 -0.013 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.102 -0.013 1 2
C6H5OCH3 Anisole rCO 1.433   1.421 -0.012 7 8
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.665 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.011 1 2
CH3CH2CHO Propanal rCH 1.115   1.104 -0.011 3 10
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.682 -0.010 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.207 -0.010 2 5
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
HCl+ hydrogen chloride cation rHCl 1.315   1.306 -0.009 1 2
BN boron nitride rB=N 1.325   1.316 -0.009 1 2
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
HF+ hydrogen fluoride cation rHF 1.014   1.007 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
CH2O2 Dioxirane rOO 1.516 ±0.003 1.509 -0.006 4 5
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.465 -0.006 1 2
HClO4 perchloric acid rHO 0.980   0.974 -0.006 3 6
CH3NH2 methyl amine rNH 1.018 ±0.001 1.012 -0.006 2 6
HBr+ hydrogen bromide cation rHBr 1.448   1.443 -0.006 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.005 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.085 -0.005 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.499 -0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.090 -0.005 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.085 -0.005 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.541 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
C5H8 Cyclopentene rCC 1.518   1.514 -0.004 2 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.104 -0.004 1 5
BH Boron monohydride rBH 1.232   1.228 -0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
D2 Deuterium diatomic rDD 0.742   0.738 -0.004 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.411 -0.004 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.507 -0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.096 -0.004 1 11
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.004 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.345 -0.004 1 2
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.533 -0.003 1 2
NH+ imidogen cation rHN 1.070 ±0.001 1.067 -0.003 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.773 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 8
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.002 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
CS carbon monosulfide rC#S 1.535   1.533 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
N3 azide radical rNN 1.181   1.180 -0.001 1 2
CH2NN diazomethane rHC 1.075   1.074 -0.001 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
C6H6 Fulvene rC=C 1.355 ±0.004 1.354 -0.001 3 5
SH Mercapto radical rSH 1.341   1.340 -0.001 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.218 -0.001 1 4
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
BeH beryllium monohydride rBeH 1.343   1.342 -0.001 1 2
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
DS Mercapto-d rSD 1.341   1.340 -0.001 1 2
CH Methylidyne rCH 1.120   1.119 -0.001 1 2
CH3CH2CHO Propanal rCC 1.509   1.508 -0.001 2 3
SiH Silylidyne rSiH 1.520   1.520 -0.000 1 2
P2+ phosphorus dimer cation rPP 1.986   1.986 -0.000 1 2
GeH germylidene rHGe 1.588   1.588 0.000 1 2
PH phosphorus monohydride rPH 1.422   1.422 0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 0.000 2 6
HO2 Hydroperoxy radical rOO 1.331   1.331 0.001 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.441 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.001 1 2
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
AlH aluminum monohydride rAlH 1.648   1.649 0.001 1 2
C2H2 Acetylene rCH 1.063   1.064 0.001 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.515 0.001 1 4
C6H6 Fulvene rCH 1.078 ±0.005 1.080 0.002 3 9
CH3Br methyl bromide rCH 1.082 ±0.001 1.084 0.002 1 3
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.944 0.002 1 2
HO2 Hydroperoxy radical rOH 0.971   0.973 0.002 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.764 0.002 1 3
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.428 0.002 1 2
OH- hydroxide anion rOH 0.964   0.966 0.002 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.003 4 5
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
NH Imidogen rNH 1.036   1.039 0.003 1 2
H2O Water rOH 0.958 ±0.000 0.961 0.003 1 2
BeO beryllium oxide rBe=O 1.331   1.334 0.003 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.354 0.004 1 4
AlH+ aluminum monohydride cation rHAl 1.602   1.605 0.004 1 2
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.206 0.004 2 4
PO Phosphorus monoxide rP=O 1.476   1.480 0.004 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.532 0.004 1 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.392 0.004 1 4
CH2NN diazomethane rC=N 1.300   1.304 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
C6H6 Fulvene rCC 1.476 ±0.008 1.481 0.005 5 6
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
C3H6 Cyclopropane rCC 1.501   1.507 0.006 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.753 0.006 1 3
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.923 0.006 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.923 0.006 1 2
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.275 0.006 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
HOBr Hypobromous acid rOH 0.961   0.968 0.007 1 2
CCl2 dichloromethylene rCCl 1.711   1.719 0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.232 0.008 1 2
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.089 0.008 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
O2 Oxygen diatomic rO=O 1.208   1.216 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.379 0.009 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
CH3CH2OH Ethanol rCH 1.086   1.095 0.009 2 8
HNCO Isocyanic acid rC=O 1.164   1.173 0.009 3 4
C2H2 Acetylene rC#C 1.203   1.212 0.009 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.479 0.009 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.202 0.010 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.176 0.010 2 3
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.740 0.011 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
P2 Phosphorus diatomic rP#P 1.893   1.904 0.011 1 2
F2 Fluorine diatomic rFF 1.412   1.423 0.011 1 2
NO+ nitric oxide cation rN=O 1.066   1.077 0.012 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
As4 Arsenic tetramer rAsAs 2.435   2.447 0.012 1 2
B2 Boron diatomic rBB 1.590   1.602 0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.129 0.013 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.271 0.013 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.456 0.013 1 2
N2 Nitrogen diatomic rN#N 1.098   1.111 0.014 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.050 0.014 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.156 0.014 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.889 0.014 1 2
C3H3NO Oxazole rCO 1.357   1.371 0.014 1 5
CHBr3 bromoform rCBr 1.924 ±0.005 1.938 0.014 1 3
PO2 Phosphorus dioxide rP=O 1.467   1.481 0.014 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.839 0.014 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.940 0.015 1 4
BF3 Borane, trifluoro- rBF 1.307   1.322 0.015 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.049 0.016 1 4
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.513 0.016 1 2
As2 Arsenic diatomic rAs#As 2.103   2.119 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.063 0.017 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.791 0.017 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.952 0.018 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.443 0.019 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.286 0.019 1 2
PO- phosphorus monoxide anion rOP 1.540   1.559 0.019 1 2
CuH Copper monohydride rHCu 1.463   1.482 0.020 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.673 0.021 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.185 0.022 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.436 0.022 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.833 0.023 1 3
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.954 0.024 2 3
AlC Aluminum carbide rC=Al 1.955   1.979 0.024 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.554 0.024 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.437 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.505 0.024 1 2
HOBr Hypobromous acid rBrO 1.834   1.858 0.024 2 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.763 0.027 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.669 0.028 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.749 0.028 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.674 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.915 0.028 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.787 0.028 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.626 0.031 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.923 0.032 1 2
LiO lithium oxide rLiO 1.688   1.722 0.034 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.600 0.036 1 2
PS phosphorus sulfide rP=S 1.900   1.937 0.037 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.582 0.037 1 4
PF+ phosphorus monofluoride cation rFP 1.500   1.538 0.038 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.783 0.038 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.628 0.038 1 2
SCl sulfur monochloride rSCl 1.975   2.014 0.039 1 2
SF Monosulfur monofluoride rSF 1.599   1.639 0.039 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.304 0.040 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.729 0.040 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.091 0.040 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.060 0.040 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.625 0.040 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.177 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.029 0.041 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.816 0.042 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.446 0.042 1 4
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.403 0.043 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.545 0.043 1 2
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.654 0.043 1 2
BrO Bromine monoxide rOBr 1.718   1.763 0.045 1 2
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.973 0.047 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.221 0.051 1 2
AlN Aluminum nitride rN#Al 1.786   1.838 0.052 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.799 0.054 1 2
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.307 0.064 1 2
Cu2 Copper dimer rCuCu 2.220   2.291 0.071 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.907 0.086 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.262 0.091 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.762 0.096 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.117 0.115 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.092 0.125 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.111 0.135 1 2
CaCl calcium monochloride rClCa 2.437   2.572 0.135 1 2
FO Oxygen monofluoride rFO 1.354   1.526 0.172 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.268 0.228 1 3
C3H3NO Oxazole rCH 1.075   1.396 0.321 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.416 0.329 1 2
250 molecules.