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 CCD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.663 -0.082 1 2
CuH Copper monohydride rHCu 1.463   1.396 -0.067 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 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   1.514 -0.046 3 5
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.424 -0.043 1 2
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.205 -0.041 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.500 -0.036 1 5
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.018 -0.034 1 2
CN Cyano radical rC#N 1.172   1.141 -0.031 1 2
C2H Ethynyl radical rC#C 1.217   1.186 -0.031 1 2
C7H16 heptane rCH 1.121 ±0.007 1.095 -0.026 1 8
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.268 -0.024 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.091 -0.024 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.088 -0.023 3 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.453 -0.020 1 3
C3H8O2 1,3-Propanediol rOH 0.980   0.961 -0.019 6 8
HS+ sulfur monohydride cation rHS 1.374   1.356 -0.018 1 2
C9H8 Indene rCC 1.415 ±0.170 1.398 -0.017 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.458 -0.017 1 2
B2H6 Diborane rBH 1.200   1.184 -0.016 1 5
C5H8 Ethenylcyclopropane rCH 1.099   1.084 -0.015 1 6
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.520 -0.015 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.465 -0.015 1 2
CH3CH2CHO Propanal rCH 1.103   1.088 -0.015 1 6
ScH Scandium monohydride rHSc 1.775 ±0.000 1.762 -0.013 1 2
B2H6 Diborane rBH 1.320   1.307 -0.013 1 3
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.103 -0.012 1 2
BN boron nitride rB=N 1.325   1.314 -0.011 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.142 -0.011 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.206 -0.011 2 5
NaF sodium fluoride rNaF 1.926 ±0.000 1.915 -0.011 1 2
C8H8 cubane rCH 1.097   1.087 -0.010 1 9
CH3CH2CHO Propanal rCH 1.115   1.105 -0.010 3 10
CH3CH2CHO Propanal rCH 1.105   1.095 -0.010 2 8
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.520 -0.010 1 3
CH3CH2OH Ethanol rCH 1.098   1.089 -0.009 1 6
CH2 Methylene rCH 1.085   1.076 -0.009 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.507 -0.009 4 5
CH2PH H2CPH rCH 1.090 ±0.015 1.081 -0.009 1 3
H2Se Hydrogen selenide rHSe 1.460   1.452 -0.008 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.338 -0.007 2 3
CH2PH H2CPH rCH 1.090 ±0.015 1.083 -0.007 1 4
HClO4 perchloric acid rHO 0.980   0.973 -0.007 3 6
CH3CH2CHO Propanal rCH 1.096   1.089 -0.007 1 5
CH3NH2 methyl amine rCN 1.471 ±0.003 1.464 -0.007 1 2
CH3NC methyl isocyanide rCH 1.094   1.087 -0.007 1 4
C6H6 Fulvene rC=C 1.349 ±0.002 1.342 -0.006 1 2
SiC silicon monocarbide rC-Si 1.722   1.715 -0.006 1 2
C5H8 Cyclopentene rCC 1.518   1.512 -0.006 2 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.080 -0.006 3 7
HBr hydrogen bromide rHBr 1.414 ±0.000 1.409 -0.006 1 2
C7H16 heptane rCC 1.534   1.529 -0.005 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.013 -0.005 2 6
C2H5F fluoroethane rCF 1.398 ±0.007 1.394 -0.004 1 3
SiH+ silicon monohydride cation rHSi 1.504   1.500 -0.004 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.351 -0.004 3 5
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.688 -0.004 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
PO Phosphorus monoxide rP=O 1.476   1.472 -0.004 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.475 -0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.091 -0.004 2 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.086 -0.004 1 4
CH2O2 Dioxirane rCH 1.090 ±0.002 1.086 -0.004 1 2
FO Oxygen monofluoride rFO 1.354   1.350 -0.004 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.346 -0.004 1 4
BH3 boron trihydride rBH 1.190   1.186 -0.004 1 2
C6H8 1,4-Cyclohexadiene rCH 1.100   1.096 -0.004 1 11
D2 Deuterium diatomic rDD 0.742   0.738 -0.004 1 2
C2H5F fluoroethane rCH 1.095 ±0.007 1.091 -0.004 1 4
HD Deuterium hydride rDH 0.741   0.738 -0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.738 -0.004 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.215 -0.004 1 4
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.673 -0.003 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.562 -0.003 3 4
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.105 -0.003 1 5
DCl Hydrochloric acid-d rDCl 1.275 ±0.000 1.272 -0.003 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.272 -0.003 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.083 -0.003 3 8
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.367 -0.003 1 2
C4H8 cyclobutane rCH 1.093   1.091 -0.003 1 5
C3H6 Cyclopropane rCH 1.083   1.081 -0.002 1 4
CH2NN diazomethane rHC 1.075   1.073 -0.002 1 4
C5H8 Cyclobutane, methylene- rCC 1.524   1.522 -0.002 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.082 -0.002 2 6
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.711 -0.002 1 4
C4H8 cyclobutane rCH 1.091   1.089 -0.002 1 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.089 -0.001 2 7
BeO beryllium oxide rBe=O 1.331   1.330 -0.001 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.509 -0.001 1 2
HS Mercapto radical rSH 1.341   1.340 -0.001 1 2
HO2 Hydroperoxy radical rOO 1.331   1.329 -0.001 1 2
DS Mercapto-d rSD 1.341   1.340 -0.001 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.090 -0.001 2 6
C3H4 cyclopropene rCH 1.088   1.087 -0.001 1 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.326 -0.000 1 2
BeH beryllium monohydride rBeH 1.343   1.342 -0.000 1 2
C6H6 Fulvene rCH 1.080 ±0.005 1.080 -0.000 5 11
CH3CH2CHO Propanal rCC 1.523   1.523 -0.000 1 2
CH4 Methane rCH 1.087 ±0.001 1.087 -0.000 1 2
OCSe Carbonyl selenide rC=O 1.159   1.159 0.000 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.426 0.000 1 2
C2H2 Acetylene rCH 1.063   1.063 0.000 1 3
CH3CH2CHO Propanal rCC 1.509   1.509 0.000 2 3
BH Boron monohydride rBH 1.232   1.233 0.000 1 2
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.514 0.000 1 4
PH phosphorus monohydride rPH 1.422   1.423 0.001 1 2
CH2NN diazomethane rC=N 1.300   1.301 0.001 1 2
CS carbon monosulfide rC#S 1.535   1.536 0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.612 0.001 1 2
HO2 Hydroperoxy radical rOH 0.971   0.972 0.001 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.079 0.001 3 9
SiH Silylidyne rSiH 1.520   1.521 0.001 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.083 0.001 1 3
GeH germylidene rHGe 1.588   1.589 0.001 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.441 0.001 1 2
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.553 0.002 3 6
AlH aluminum monohydride rAlH 1.648   1.649 0.002 1 2
C3H4 cyclopropene rCH 1.072   1.074 0.002 2 4
CH2O2 Dioxirane rCO 1.388 ±0.004 1.390 0.002 1 4
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.064 0.002 4 5
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.082 0.002 2 6
CH3CH2OH Ethanol rCH 1.088   1.090 0.002 1 5
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.919 0.002 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.531 0.003 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.712 0.003 1 3
N2O3 Dinitrogen trioxide rN=O 1.202   1.205 0.003 2 4
HF Hydrogen fluoride rHF 0.917 ±0.000 0.920 0.003 1 2
C3H6 Cyclopropane rCC 1.501   1.504 0.003 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.567 0.003 1 2
CH Methylidyne rCH 1.120   1.123 0.003 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.096 0.003 1 3
DO Hydroxyl-d rDO 0.970   0.974 0.004 1 2
OH Hydroxyl radical rOH 0.970   0.974 0.004 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.090 0.004 3 5
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.778 0.004 1 3
CH2NN diazomethane rN=N 1.139   1.143 0.004 2 3
NH Imidogen rNH 1.036   1.041 0.004 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.480 0.004 5 6
F2 Fluorine diatomic rFF 1.412   1.416 0.005 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.176 0.005 1 2
HOBr Hypobromous acid rOH 0.961   0.967 0.006 1 2
C2 Carbon diatomic rC=C 1.243   1.249 0.006 1 2
B2 Boron diatomic rBB 1.590   1.597 0.007 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.231 0.007 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.614 0.007 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.482 0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.323 0.007 1 3
C2H2 Acetylene rC#C 1.203   1.210 0.007 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.512 0.007 1 2
As4 Arsenic tetramer rAsAs 2.435   2.443 0.008 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.770 0.008 1 3
O2 Oxygen diatomic rO=O 1.208   1.215 0.008 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.478 0.008 1 3
HNCO Isocyanic acid rC=O 1.164   1.172 0.009 3 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.139 0.009 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.201 0.009 2 4
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.189 0.009 1 3
NH2CONH2 Urea rNH 0.998   1.007 0.009 4 8
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.820 0.010 1 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.480 0.010 1 2
CH3CH2OH Ethanol rCH 1.086   1.096 0.010 2 8
CN- cyanide anion rC#N 1.177 ±0.004 1.187 0.010 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.454 0.011 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.139 0.011 1 2
MgH magnesium monohydride rMgH 1.730   1.741 0.011 1 2
As2 Arsenic diatomic rAs#As 2.103   2.114 0.011 1 2
OH- hydroxide anion rOH 0.964   0.975 0.011 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.504 0.011 2 3
P2 Phosphorus diatomic rP#P 1.893   1.905 0.012 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.748 0.012 1 2
C3H3NO Oxazole rCO 1.357   1.369 0.012 1 5
NO+ nitric oxide cation rN=O 1.066   1.077 0.012 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.178 0.012 2 3
PO2 Phosphorus dioxide rP=O 1.467   1.478 0.012 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.658 0.012 1 2
BF3 Borane, trifluoro- rBF 1.307   1.319 0.012 1 2
CCl2 dichloromethylene rCCl 1.711   1.724 0.012 1 2
O2+ diatomic oxygen cation rOO 1.116   1.129 0.013 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.787 0.013 1 2
AlC Aluminum carbide rC=Al 1.955   1.968 0.013 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.761 0.014 1 3
N2 Nitrogen diatomic rN#N 1.098   1.112 0.014 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.839 0.014 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.544 0.014 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.281 0.014 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.890 0.015 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.048 0.015 1 4
C3H5 Allyl radical rCH 1.069   1.085 0.016 1 2
C2H Ethynyl radical rCH 1.047   1.062 0.016 1 3
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.942 0.017 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.519 0.017 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.159 0.017 1 3
CHBr3 bromoform rCBr 1.924 ±0.005 1.941 0.017 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.953 0.019 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.526 0.019 1 2
SiF silicon monofluoride rSiF 1.604   1.624 0.020 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.517 0.020 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.616 0.020 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.444 0.020 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.434 0.020 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.186 0.020 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.951 0.021 2 3
MgH+ magnesium monohydride cation rHMg 1.652   1.673 0.022 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.663 0.022 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.613 0.022 1 2
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.436 0.023 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.783 0.024 1 2
PO- phosphorus monoxide anion rOP 1.540   1.565 0.025 1 2
BrF3 Bromine trifluoride rFBr 1.721   1.746 0.025 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.196 0.025 1 2
LiO lithium oxide rLiO 1.688   1.714 0.026 1 2
SO Sulfur monoxide rS=O 1.481   1.507 0.026 1 2
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.612 0.027 1 3
SF Monosulfur monofluoride rSF 1.599   1.628 0.028 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.915 0.029 1 2
HOBr Hypobromous acid rBrO 1.834   1.863 0.029 2 3
Cl2+ chlorine diatomic cation rClCl 1.892   1.921 0.030 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.193 0.030 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.532 0.032 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.393 0.032 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.627 0.033 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.580 0.035 1 4
GeF Germanium monofluoride rF-Ge 1.745   1.781 0.036 1 2
SCl sulfur monochloride rSCl 1.975   2.011 0.036 1 2
PS phosphorus sulfide rP=S 1.900   1.937 0.037 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.026 0.038 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.577 0.038 1 5
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.728 0.039 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.642 0.039 1 3
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.444 0.040 1 4
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.653 0.041 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.178 0.042 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.708 0.042 1 2
AlN Aluminum nitride rN#Al 1.786   1.830 0.043 1 2
Br2 Bromine diatomic rBrBr 2.281   2.325 0.044 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.067 0.047 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.870 0.049 1 2
BrO Bromine monoxide rOBr 1.718   1.771 0.053 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.321 0.056 1 2
Li2 Lithium diatomic rLiLi 2.673   2.732 0.059 1 2
NaLi lithium sodium rLiNa 2.889   2.950 0.061 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.306 0.064 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.041 0.074 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.743 0.076 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.071 0.095 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.118 0.115 1 2
CaCl calcium monochloride rClCa 2.437   2.567 0.131 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.269 0.229 1 3
C3H3NO Oxazole rCH 1.075   1.394 0.319 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.412 0.325 1 2
253 molecules.