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 QCISD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
C6H6 Fulvene rCH 1.130 ±0.030 1.083 -0.047 2 7
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.516 -0.044 3 5
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.208 -0.038 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.502 -0.034 1 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.437 -0.030 1 2
C7H16 heptane rCH 1.121 ±0.007 1.096 -0.025 1 8
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
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.089 -0.022 3 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.454 -0.019 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.962 -0.018 6 8
HS+ sulfur monohydride cation rHS 1.374   1.357 -0.018 1 2
C9H8 Indene rCC 1.415 ±0.170 1.399 -0.016 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.459 -0.016 1 2
B2H6 Diborane rBH 1.200   1.185 -0.015 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.466 -0.014 1 2
CH3CH2CHO Propanal rCH 1.103   1.089 -0.014 1 6
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.521 -0.014 1 2
B2H6 Diborane rBH 1.320   1.308 -0.012 1 3
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH3CH2CHO Propanal rCH 1.105   1.096 -0.009 2 8
CH3CH2CHO Propanal rCH 1.115   1.106 -0.009 3 10
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.521 -0.009 1 3
CH3CH2OH Ethanol rCH 1.098   1.090 -0.008 1 6
C6H8 1,3-Cyclohexadiene rCH 1.100   1.092 -0.008 5 11
CH2PH H2CPH rCH 1.090 ±0.015 1.082 -0.008 1 3
CH2 Methylene rCH 1.085   1.077 -0.008 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
H2Se Hydrogen selenide rHSe 1.460   1.454 -0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.092 -0.006 3 7
C6H8 1,3-Cyclohexadiene rCH 1.090   1.084 -0.006 1 7
ScH Scandium monohydride rHSc 1.775 ±0.000 1.769 -0.006 1 2
CH3CH2CHO Propanal rCH 1.096   1.090 -0.006 1 5
CH3NC methyl isocyanide rCH 1.094   1.088 -0.006 1 4
NaF sodium fluoride rNaF 1.926 ±0.000 1.920 -0.006 1 2
HClO4 perchloric acid rHO 0.980   0.975 -0.005 3 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.466 -0.005 1 2
C6H12 Cyclohexane rCH 1.101   1.096 -0.005 1 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.081 -0.005 3 7
C7H16 heptane rCC 1.534   1.529 -0.005 1 2
C5H8 Cyclopentene rCC 1.518   1.513 -0.005 2 4
HBr hydrogen bromide rHBr 1.414 ±0.000 1.410 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.341 -0.004 2 3
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.345 -0.004 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
N2O3 Dinitrogen trioxide rN=O 1.217   1.213 -0.004 2 5
SiH4 Silane rSiH 1.480 ±0.000 1.476 -0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.087 -0.003 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.097 -0.003 1 11
BH3 boron trihydride rBH 1.190   1.187 -0.003 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.092 -0.003 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.501 -0.003 1 2
D2 Deuterium diatomic rDD 0.742   0.738 -0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.003 1 2
HD Deuterium hydride rDH 0.741   0.738 -0.003 1 2
C3H8 Propane rCH 1.096   1.094 -0.002 1 4
CH3OCH3 Dimethyl ether rCH 1.099 ±0.001 1.097 -0.002 2 6
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.563 -0.002 3 4
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
C6H6 Fulvene rC=C 1.355 ±0.004 1.353 -0.002 3 5
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.002 1 2
C4H8 cyclobutane rCH 1.093   1.092 -0.002 1 5
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.106 -0.002 1 5
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.083 -0.001 2 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.349 -0.001 1 4
CH2NN diazomethane rHC 1.075   1.074 -0.001 1 4
C2H5N Aziridine rCH 1.083   1.082 -0.001 3 5
C4H8 cyclobutane rCH 1.091   1.090 -0.001 1 6
C5H8 Cyclobutane, methylene- rCC 1.524   1.523 -0.001 1 3
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
C2H5F fluoroethane rCF 1.398 ±0.007 1.397 -0.001 1 3
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
C2H5N Aziridine rCH 1.084   1.084 -0.000 3 6
CH2NN diazomethane rC=N 1.300   1.300 -0.000 1 2
DS Mercapto-d rSD 1.341   1.340 -0.000 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.370 -0.000 1 2
C6H12 Cyclohexane rCH 1.093   1.093 -0.000 1 13
C3H4 cyclopropene rCH 1.088   1.088 -0.000 1 6
C2H5F fluoroethane rCH 1.091 ±0.007 1.091 -0.000 2 6
C4H6O Cyclobutanone rCC 1.556   1.556 0.000 3 5
AsH3 Arsine rHAs 1.511 ±0.000 1.511 0.000 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.327 0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 0.000 5 11
CH3CH2CHO Propanal rCC 1.523   1.524 0.001 1 2
CH4 Methane rCH 1.087 ±0.001 1.088 0.001 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.515 0.001 1 4
PH phosphorus monohydride rPH 1.422   1.424 0.002 1 2
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
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.221 0.002 1 4
BeH beryllium monohydride rBeH 1.343   1.344 0.002 1 2
CH3CH2CHO Propanal rCC 1.509   1.511 0.002 2 3
BH Boron monohydride rBH 1.232   1.234 0.002 1 2
C2H Ethynyl radical rC#C 1.217   1.218 0.002 1 2
CH3NHCH3 Dimethylamine rCH 1.098   1.100 0.002 3 5
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
SiH Silylidyne rSiH 1.520   1.522 0.002 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.065 0.002 4 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.083 0.003 2 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.554 0.003 3 6
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.429 0.003 1 2
CH3CH2OH Ethanol rCH 1.088   1.091 0.003 1 5
CH3OCH3 Dimethyl ether rCH 1.085 ±0.001 1.088 0.003 2 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.920 0.003 1 2
CH3OCH3 Dimethyl ether rCO 1.411 ±0.001 1.414 0.003 1 2
GeH germylidene rHGe 1.588   1.591 0.003 1 2
AlH aluminum monohydride rAlH 1.648   1.651 0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.532 0.004 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.921 0.004 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.696 0.004 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.097 0.004 1 3
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.091 0.005 3 5
CH Methylidyne rCH 1.120   1.125 0.005 1 2
DO Hydroxyl-d rDO 0.970   0.975 0.005 1 2
OH Hydroxyl radical rOH 0.970   0.975 0.005 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.393 0.005 1 4
SiC silicon monocarbide rC-Si 1.722   1.727 0.006 1 2
CH3NHCH3 Dimethylamine rCH 1.084   1.090 0.006 3 9
C6H6 Fulvene rCC 1.476 ±0.008 1.482 0.006 5 6
LiF lithium fluoride rLiF 1.564 ±0.000 1.570 0.006 1 2
NH Imidogen rNH 1.036   1.043 0.006 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.720 0.007 1 4
OCSe Carbonyl selenide rC=O 1.159   1.165 0.007 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.523 0.007 4 5
C5H8 Ethenylcyclopropane rCC 1.475   1.482 0.007 1 2
HOBr Hypobromous acid rOH 0.961   0.968 0.007 1 2
C6H8 1,3-Cyclohexadiene rCC 1.466   1.474 0.008 2 3
C2H5F fluoroethane rCC 1.505 ±0.007 1.513 0.008 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.179 0.008 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.717 0.008 1 3
C6H6 Fulvene rCC 1.470 ±0.004 1.479 0.009 1 3
CN Cyano radical rC#N 1.172   1.181 0.009 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.952 0.010 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.087 0.010 1 2
C4H6O Cyclobutanone rCC 1.527   1.537 0.010 2 3
NS+ nitrogen sulfide cation rNS 1.440   1.450 0.010 1 2
H2CS Thioformaldehyde rC=S 1.611   1.621 0.010 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.326 0.010 1 3
BN boron nitride rB=N 1.325   1.335 0.010 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.480 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
As4 Arsenic tetramer rAsAs 2.435   2.445 0.010 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.235 0.010 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.141 0.011 1 2
AlC Aluminum carbide rC=Al 1.955   1.966 0.011 1 2
B2 Boron diatomic rBB 1.590   1.601 0.011 1 2
CH3CH2OH Ethanol rCH 1.086   1.097 0.011 2 8
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.785 0.011 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.774 0.012 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.214 0.012 2 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.505 0.012 2 3
OH- hydroxide anion rOH 0.964   0.977 0.013 1 2
F2 Fluorine diatomic rFF 1.412   1.426 0.014 1 2
O2 Oxygen diatomic rO=O 1.208   1.221 0.014 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.206 0.014 2 4
CN- cyanide anion rC#N 1.177 ±0.004 1.191 0.014 1 2
HNCO Isocyanic acid rC=O 1.164   1.178 0.014 3 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.195 0.015 1 3
CH2NN diazomethane rN=N 1.139   1.154 0.015 2 3
CS carbon monosulfide rC#S 1.535   1.550 0.015 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.692 0.016 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.891 0.016 1 2
C2 Carbon diatomic rC=C 1.243   1.258 0.016 1 2
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
As2 Arsenic diatomic rAs#As 2.103   2.119 0.017 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.183 0.017 2 3
C3H3NO Oxazole rCO 1.357   1.374 0.017 1 5
MgH magnesium monohydride rMgH 1.730   1.746 0.017 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.050 0.017 1 4
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.764 0.017 1 3
N2 Nitrogen diatomic rN#N 1.098   1.115 0.017 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.145 0.017 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.663 0.017 1 2
C2H Ethynyl radical rCH 1.047   1.064 0.017 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.133 0.017 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.828 0.018 1 3
P2 Phosphorus diatomic rP#P 1.893   1.911 0.018 1 2
NO+ nitric oxide cation rN=O 1.066   1.084 0.018 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.754 0.018 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.520 0.018 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.285 0.018 1 2
O2+ diatomic oxygen cation rOO 1.116   1.135 0.018 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.549 0.019 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.844 0.019 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.794 0.020 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.945 0.020 1 4
CHBr3 bromoform rCBr 1.924 ±0.005 1.944 0.020 1 3
NO Nitric oxide rN=O 1.154 ±0.000 1.175 0.021 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.628 0.021 1 2
CCl2 dichloromethylene rCCl 1.711   1.732 0.021 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.163 0.021 1 3
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.528 0.021 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.489 0.022 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.952 0.022 2 3
HO2 Hydroperoxy radical rOO 1.331   1.353 0.023 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 1.958 0.024 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.190 0.024 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.620 0.024 1 3
SiF silicon monofluoride rSiF 1.604   1.629 0.025 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.468 0.025 1 2
PO Phosphorus monoxide rP=O 1.476   1.501 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.197 0.026 1 2
PS phosphorus sulfide rP=S 1.900   1.926 0.026 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.617 0.026 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.524 0.027 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.679 0.027 1 2
FO Oxygen monofluoride rFO 1.354   1.382 0.028 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.453 0.029 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.789 0.030 1 2
LiO lithium oxide rLiO 1.688   1.719 0.031 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.444 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.753 0.032 1 2
AlN Aluminum nitride rN#Al 1.786   1.819 0.033 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.618 0.033 1 3
SO Sulfur monoxide rS=O 1.481   1.514 0.033 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.394 0.033 1 2
PO- phosphorus monoxide anion rOP 1.540   1.574 0.034 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.925 0.034 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.448 0.034 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.921 0.034 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.198 0.034 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.676 0.035 1 3
HOBr Hypobromous acid rBrO 1.834   1.869 0.035 2 3
LiH Lithium Hydride rLiH 1.595 ±0.000 1.630 0.035 1 2
SF Monosulfur monofluoride rSF 1.599   1.635 0.036 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.585 0.040 1 4
BeO beryllium oxide rBe=O 1.331   1.371 0.040 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.786 0.041 1 2
SCl sulfur monochloride rSCl 1.975   2.016 0.041 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.029 0.041 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.654 0.042 1 3
PF+ phosphorus monofluoride cation rFP 1.500   1.543 0.043 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.788 0.043 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.732 0.043 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.582 0.043 1 5
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.181 0.045 1 2
Br2 Bromine diatomic rBrBr 2.281   2.327 0.046 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.651 0.048 1 3
LiCl lithium chloride rLiCl 2.021 ±0.000 2.069 0.048 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.870 0.049 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.317 0.052 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.718 0.052 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.458 0.054 1 4
Li2 Lithium diatomic rLiLi 2.673   2.734 0.061 1 2
BrO Bromine monoxide rOBr 1.718   1.781 0.063 1 2
NaLi lithium sodium rLiNa 2.889   2.953 0.064 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.316 0.074 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.743 0.077 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.044 0.077 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.075 0.099 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.124 0.121 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.183 0.132 1 2
CaCl calcium monochloride rClCa 2.437   2.569 0.132 1 2
CuH Copper monohydride rHCu 1.463   1.654 0.191 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.271 0.231 1 3
C3H3NO Oxazole rCH 1.075   1.397 0.321 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.414 0.327 1 2
264 molecules.