National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 QCISD/6-31G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.218 -0.028 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.545 -0.015 3 5
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.104 -0.011 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.100 -0.011 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.536 -0.010 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.530 -0.006 1 5
CH3CH2CHO Propanal rCH 1.115   1.110 -0.005 3 10
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C3H8O2 1,3-Propanediol rOH 0.980   0.978 -0.002 6 8
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
B2H6 Diborane rBH 1.200   1.199 -0.001 1 5
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
C9H8 Indene rCC 1.415 ±0.170 1.415 -0.000 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.018 -0.000 2 6
CH2PH H2CPH rCH 1.090 ±0.015 1.090 0.000 1 3
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.092 0.002 1 4
CH3CH2CHO Propanal rCH 1.105   1.108 0.003 2 8
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.111 0.003 1 5
CH2 Methylene rCH 1.085   1.089 0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.099 0.004 2 6
H2 Hydrogen diatomic rHH 0.741   0.746 0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.746 0.005 1 2
HD Deuterium hydride rDH 0.741   0.746 0.005 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 0.005 1 4
CH3NC methyl isocyanide rCH 1.094   1.100 0.006 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.092 0.006 3 7
CH3CH2CHO Propanal rCH 1.096   1.102 0.006 1 5
B2H6 Diborane rBH 1.320   1.326 0.006 1 3
C3H4 cyclopropene rCH 1.088   1.095 0.007 1 6
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.109 0.009 1 11
C4H8 cyclobutane rCH 1.093   1.103 0.009 1 5
CH2NN diazomethane rHC 1.075   1.084 0.009 1 4
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.096 0.010 3 8
C6H6 Fulvene rC=C 1.349 ±0.002 1.358 0.010 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
C6H6 Fulvene rCH 1.080 ±0.005 1.091 0.011 5 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.101 0.011 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
CH3NH2 methyl amine rCN 1.471 ±0.003 1.482 0.011 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.357 0.012 2 3
C2H5F fluoroethane rCH 1.091 ±0.007 1.103 0.012 2 6
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.074 0.012 4 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
NH2CONH2 Urea rNH 0.998   1.010 0.013 4 8
C6H6 Fulvene rCH 1.078 ±0.005 1.091 0.013 3 9
CH2NN diazomethane rC=N 1.300   1.313 0.013 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.099 0.013 3 5
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
BH3 boron trihydride rBH 1.190   1.204 0.014 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.487 0.014 1 3
C6H5OCH3 Anisole rCO 1.399   1.413 0.014 1 7
C6H6 Fulvene rC=C 1.355 ±0.004 1.369 0.014 3 5
CH3CH2CHO Propanal rCC 1.509   1.523 0.014 2 3
C5H8 Cyclopentene rCC 1.518   1.533 0.015 2 4
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.941 0.016 1 2
C7H16 heptane rCC 1.534   1.550 0.016 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.531 0.017 1 4
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.487 0.017 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.494 0.019 1 2
C2H Ethynyl radical rC#C 1.217   1.236 0.020 1 2
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.501 0.021 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.551 0.021 1 3
HO2 Hydroperoxy radical rOH 0.971   0.992 0.021 1 3
HNCNH diiminomethane rC=N 1.224 ±0.001 1.246 0.021 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.497 0.022 1 2
CH3CH2CHO Propanal rCC 1.523   1.545 0.022 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.557 0.022 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.449 0.023 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.587 0.023 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.547 0.023 1 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.529 0.024 1 2
H2Se Hydrogen selenide rHSe 1.460   1.485 0.025 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.351 0.025 1 2
C2H2 Acetylene rC#C 1.203   1.228 0.025 1 2
C2H Ethynyl radical rCH 1.047   1.072 0.026 1 3
C4H6O Cyclobutanone rCC 1.527   1.554 0.027 2 3
C4H6O Cyclobutanone rCC 1.556   1.583 0.027 3 5
OH Hydroxyl radical rOH 0.970   0.997 0.028 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.539 0.028 1 2
HOBr Hypobromous acid rOH 0.961   0.989 0.028 1 2
C3H5 Allyl radical rCH 1.069   1.097 0.028 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.505 0.029 5 6
C2 Carbon diatomic rC=C 1.243   1.271 0.029 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.595 0.030 3 4
C3H6 Cyclopropane rCC 1.501   1.531 0.030 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.558 0.030 1 3
OCSe Carbonyl selenide rC=O 1.159   1.189 0.030 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.723 0.030 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.948 0.031 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.501 0.031 1 3
CH2CHCH2CH3 1-Butene rCC 1.493   1.524 0.031 2 3
N2O3 Dinitrogen trioxide rN=O 1.217   1.248 0.031 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.948 0.031 1 2
CN Cyano radical rC#N 1.172   1.203 0.031 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.582 0.031 3 6
N2 Nitrogen diatomic rN#N 1.098   1.129 0.032 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.198 0.032 2 3
HS+ sulfur monohydride cation rHS 1.374   1.407 0.033 1 2
HBr hydrogen bromide rHBr 1.414 ±0.000 1.448 0.033 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.210 0.033 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.964 0.034 2 3
C6H5OCH3 Anisole rCO 1.433   1.468 0.035 7 8
BH Boron monohydride rBH 1.232   1.267 0.035 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.515 0.035 1 2
BeH beryllium monohydride rBeH 1.343   1.379 0.036 1 2
NO+ nitric oxide cation rN=O 1.066   1.103 0.037 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.256 0.037 1 4
ScH Scandium monohydride rHSc 1.775 ±0.000 1.814 0.039 1 2
B2 Boron diatomic rBB 1.590   1.629 0.039 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.332 0.040 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.169 0.040 1 2
CH2NN diazomethane rN=N 1.139   1.179 0.040 2 3
OCSe Carbonyl selenide rC=Se 1.709   1.750 0.041 1 3
GeH germylidene rHGe 1.588   1.630 0.042 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.157 0.042 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.235 0.043 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.818 0.044 1 2
BN boron nitride rB=N 1.325   1.370 0.045 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.189 0.047 1 3
HNCO Isocyanic acid rC=O 1.164   1.212 0.048 3 4
OH- hydroxide anion rOH 0.964   1.013 0.049 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.551 0.049 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.400 0.050 1 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.231 0.051 1 3
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.326 0.052 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.423 0.053 1 2
O2+ diatomic oxygen cation rOO 1.116   1.170 0.054 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.256 0.054 2 4
HS Mercapto radical rSH 1.341   1.396 0.055 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.563 0.056 1 2
LiO lithium oxide rLiO 1.688   1.744 0.056 1 2
BF3 Borane, trifluoro- rBF 1.307   1.363 0.056 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.210 0.057 1 2
C3H3NO Oxazole rCO 1.357   1.414 0.057 1 5
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 2.000 0.058 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.378 0.062 1 3
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.234 0.063 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.568 0.064 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.462 0.064 1 3
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.940 0.065 1 2
O2 Oxygen diatomic rO=O 1.208   1.274 0.066 1 2
As2 Arsenic diatomic rAs#As 2.103   2.169 0.067 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.535 0.068 1 2
SiH Silylidyne rSiH 1.520   1.589 0.068 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.955 0.069 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.994 0.070 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.747 0.071 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.807 0.071 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.819 0.074 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.463 0.076 1 4
MgH+ magnesium monohydride cation rHMg 1.652   1.727 0.076 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 2.002 0.077 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.672 0.077 1 2
H2CS Thioformaldehyde rC=S 1.611   1.689 0.078 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.347 0.080 1 2
SiC silicon monocarbide rC-Si 1.722   1.803 0.081 1 2
BeO beryllium oxide rBe=O 1.331   1.414 0.083 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.753 0.087 1 2
NaLi lithium sodium rLiNa 2.889   2.977 0.088 1 2
AlC Aluminum carbide rC=Al 1.955   2.044 0.089 1 2
CS carbon monosulfide rC#S 1.535   1.625 0.090 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.452 0.091 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.025 0.091 1 2
Li2 Lithium diatomic rLiLi 2.673   2.771 0.098 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.631 0.101 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.544 0.104 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.279 0.108 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.855 0.108 1 3
F2 Fluorine diatomic rFF 1.412   1.523 0.111 1 2
AlN Aluminum nitride rN#Al 1.786   1.899 0.113 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.134 0.113 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.877 0.115 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.705 0.115 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.926 0.116 1 3
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.724 0.117 1 2
SiF silicon monofluoride rSiF 1.604   1.724 0.120 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.882 0.123 1 2
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.898 0.124 1 3
FO Oxygen monofluoride rFO 1.354   1.478 0.124 1 2
P2 Phosphorus diatomic rP#P 1.893   2.019 0.126 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.391 0.126 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.105 0.129 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.745 0.133 1 3
CH2O2 Dioxirane rOO 1.516 ±0.003 1.648 0.133 4 5
HOBr Hypobromous acid rBrO 1.834   1.968 0.134 2 3
HO2 Hydroperoxy radical rOO 1.331   1.466 0.135 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.787 0.141 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.864 0.143 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.310 0.144 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.225 0.148 1 2
Si2 Silicon diatomic rSiSi 2.246   2.394 0.148 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.647 0.150 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.117 0.150 1 2
PO Phosphorus monoxide rP=O 1.476   1.627 0.151 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.899 0.154 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.982 0.161 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.325 0.161 1 2
SF Monosulfur monofluoride rSF 1.599   1.763 0.163 1 2
PO- phosphorus monoxide anion rOP 1.540   1.703 0.163 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.763 0.167 1 3
KH Potassium hydride rHK 2.243 ±0.001 2.410 0.167 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.202 0.169 1 4
SO+ sulfur monoxide cation rO=S 1.424   1.594 0.170 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.673 0.173 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.865 0.176 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.644 0.177 1 2
CCl2 dichloromethylene rCCl 1.711   1.889 0.177 1 2
As4 Arsenic tetramer rAsAs 2.435   2.618 0.183 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.317 0.187 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.732 0.187 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.773 0.188 1 3
PS phosphorus sulfide rP=S 1.900   2.091 0.191 1 2
BrO Bromine monoxide rOBr 1.718   1.912 0.195 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.865 0.198 1 2
SO Sulfur monoxide rS=O 1.481   1.680 0.198 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.025 0.200 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.615 0.202 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.744 0.205 1 5
CaH Calcium monohydride rHCa 2.003 ±0.000 2.213 0.210 1 2
Br2 Bromine diatomic rBrBr 2.281   2.513 0.232 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.385 0.249 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.261 0.273 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.327 0.276 1 2
SCl sulfur monochloride rSCl 1.975   2.253 0.278 1 2
CaCl calcium monochloride rClCa 2.437   2.715 0.279 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.177 0.285 1 2
C3H3NO Oxazole rCH 1.075   1.432 0.356 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.464 0.377 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.432 0.392 1 3
242 molecules.