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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 1.694 -0.050 1 2
CuH Copper monohydride rHCu 1.463   1.416 -0.047 1 2
C6H6 Fulvene rCH 1.130 ±0.030 1.094 -0.036 2 7
C2Cl2 dichloroacetylene rC#C 1.246 ±0.030 1.216 -0.030 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.136 -0.018 1 2
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.560   1.543 -0.017 3 5
CN Cyano radical rC#N 1.172   1.155 -0.017 1 2
C2H Ethynyl radical rC#C 1.217   1.201 -0.015 1 2
C7H16 heptane rCH 1.121 ±0.007 1.108 -0.013 1 8
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.103 -0.012 2 6
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.099 -0.012 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.535 -0.011 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.536   1.528 -0.008 1 5
CH3CH2CHO Propanal rCH 1.115   1.109 -0.006 3 10
C5H8 Ethenylcyclopropane rCH 1.099   1.094 -0.005 1 6
C3H8O2 1,3-Propanediol rOH 0.980   0.976 -0.004 6 8
CH3CH2CHO Propanal rCH 1.103   1.101 -0.002 1 6
B2H6 Diborane rBH 1.200   1.198 -0.002 1 5
C9H8 Indene rCC 1.415 ±0.170 1.414 -0.001 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.114 -0.001 1 2
C8H8 cubane rCH 1.097   1.096 -0.001 1 9
CH3NH2 methyl amine rNH 1.018 ±0.001 1.017 -0.001 2 6
CH2O2 Dioxirane rCH 1.090 ±0.002 1.090 -0.000 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.109 0.001 1 5
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.091 0.001 1 4
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.091 0.001 1 4
CH3CH2CHO Propanal rCH 1.105   1.107 0.002 2 8
CH3CH2OH Ethanol rCH 1.098   1.101 0.003 1 6
CH2 Methylene rCH 1.085   1.088 0.003 1 2
H2 Hydrogen diatomic rHH 0.741   0.745 0.004 1 2
C4H6S Thiophene, 2,5-dihydro- rCH 1.095   1.099 0.004 2 6
C2H5F fluoroethane rCH 1.095 ±0.007 1.100 0.005 1 4
CH3NC methyl isocyanide rCH 1.094   1.099 0.005 1 4
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.091 0.005 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   1.094 0.006 1 6
C6H6 Fulvene rC=C 1.349 ±0.002 1.356 0.007 1 2
CHONH2 formamide rNH 1.001   1.009 0.008 3 6
C3H6 Cyclopropane rCH 1.083   1.091 0.008 1 4
C6H8 1,4-Cyclohexadiene rCH 1.100   1.108 0.008 1 11
CH2NN diazomethane rHC 1.075   1.083 0.008 1 4
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.354 0.009 2 3
BN boron nitride rB=N 1.325   1.334 0.009 1 2
C4H8 cyclobutane rCH 1.093   1.102 0.009 1 5
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.095 0.009 3 8
NaF sodium fluoride rNaF 1.926 ±0.000 1.935 0.009 1 2
C4H8 cyclobutane rCH 1.091   1.100 0.009 1 6
CH3NH2 methyl amine rCN 1.471 ±0.003 1.480 0.009 1 2
C3H4 cyclopropene rCH 1.072   1.082 0.010 2 4
C2H2 Acetylene rCH 1.063   1.073 0.010 1 3
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.094 0.010 2 6
CHONH2 formamide rNH 1.001   1.011 0.010 3 5
C6H6 Fulvene rCH 1.080 ±0.005 1.090 0.010 5 11
C2H5F fluoroethane rCH 1.090 ±0.007 1.100 0.010 2 7
CH3Br methyl bromide rCH 1.082 ±0.001 1.093 0.011 1 3
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.073 0.011 4 5
FO Oxygen monofluoride rFO 1.354   1.365 0.011 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.102 0.011 2 6
NH2CONH2 Urea rNH 0.998   1.009 0.011 4 8
C6H6 Fulvene rC=C 1.355 ±0.004 1.367 0.012 3 5
C6H5OCH3 Anisole rCO 1.399   1.411 0.012 1 7
C5H10 Cyclopropane, 1,1-dimethyl- rCH 1.080   1.092 0.012 2 6
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.485 0.012 1 3
C6H6 Fulvene rCH 1.078 ±0.005 1.090 0.012 3 9
CH3CH2CHO Propanal rCC 1.509   1.522 0.013 2 3
CH4 Methane rCH 1.087 ±0.001 1.100 0.013 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.099 0.013 3 5
BH3 boron trihydride rBH 1.190   1.203 0.013 1 2
C5H8 Cyclopentene rCC 1.518   1.532 0.014 2 4
CH3CH2OH Ethanol rCH 1.088   1.103 0.015 1 5
C7H16 heptane rCC 1.534   1.549 0.015 1 2
HO2 Hydroperoxy radical rOH 0.971   0.986 0.016 1 3
HClO4 perchloric acid rHO 0.980   0.996 0.016 3 6
CH3NH2 methyl amine rCH 1.093 ±0.000 1.110 0.017 1 3
C5H10 Cyclopropane, 1,1-dimethyl- rCC 1.514   1.531 0.017 1 4
CH2NN diazomethane rC=N 1.300   1.317 0.017 1 2
HNCNH diiminomethane rC=N 1.224 ±0.001 1.241 0.017 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.492 0.017 1 2
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.488 0.018 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.018 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.554 0.018 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.710 0.018 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.552 0.018 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.583 0.019 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.445 0.019 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.236 0.019 2 5
C5H6 Bicyclo[2.1.0]pent-2-ene rCC 1.530   1.550 0.020 1 3
CH3CH2OH Ethanol rCH 1.086   1.106 0.020 2 8
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.500 0.020 1 2
OCSe Carbonyl selenide rC=O 1.159   1.180 0.021 1 2
CH3CH2CHO Propanal rCC 1.523   1.544 0.021 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.497 0.022 1 2
CH2NN diazomethane rN=N 1.139   1.161 0.022 2 3
C2H2 Acetylene rC#C 1.203   1.225 0.022 1 2
C5H8 Cyclobutane, methylene- rCC 1.524   1.546 0.022 1 3
C2H Ethynyl radical rCH 1.047   1.070 0.023 1 3
C4H6O Cyclobutanone rCC 1.527   1.550 0.023 2 3
H2Se Hydrogen selenide rHSe 1.460   1.483 0.023 1 2
C2H5F fluoroethane rCC 1.505 ±0.007 1.529 0.024 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.351 0.024 1 2
HOBr Hypobromous acid rOH 0.961   0.986 0.025 1 2
OH Hydroxyl radical rOH 0.970   0.995 0.025 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.192 0.026 2 3
C4H6O Cyclobutanone rCC 1.556   1.582 0.026 3 5
AsH3 Arsine rHAs 1.511 ±0.000 1.537 0.026 1 2
C3H5 Allyl radical rCH 1.069   1.096 0.027 1 2
C6H6 Fulvene rCC 1.476 ±0.008 1.504 0.028 5 6
NO+ nitric oxide cation rN=O 1.066   1.094 0.028 1 2
C3H6 Cyclopropane rCC 1.501   1.529 0.028 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.565   1.593 0.028 3 4
N2 Nitrogen diatomic rN#N 1.098   1.126 0.028 1 2
HS+ sulfur monohydride cation rHS 1.374   1.403 0.028 1 2
CN- cyanide anion rC#N 1.177 ±0.004 1.206 0.029 1 2
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.946 0.029 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.528   1.557 0.029 1 3
HF Hydrogen fluoride rHF 0.917 ±0.000 0.946 0.030 1 2
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.249 0.030 1 4
C6H5OCH3 Anisole rCO 1.433   1.463 0.030 7 8
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.581 0.030 3 6
CH2CHCH2CH3 1-Butene rCC 1.493   1.523 0.030 2 3
ScH Scandium monohydride rHSc 1.775 ±0.000 1.806 0.030 1 2
BeO beryllium oxide rBe=O 1.331   1.361 0.031 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.501 0.031 1 3
OCSe Carbonyl selenide rC=Se 1.709   1.740 0.031 1 3
HBr hydrogen bromide rHBr 1.414 ±0.000 1.445 0.031 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.159 0.031 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.962 0.032 2 3
B2 Boron diatomic rBB 1.590   1.623 0.033 1 2
BH Boron monohydride rBH 1.232   1.265 0.033 1 2
BeH beryllium monohydride rBeH 1.343   1.376 0.033 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.514 0.035 1 2
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.712 0.036 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.328 0.036 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.229 0.037 2 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.239 0.037 2 4
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.812 0.038 1 2
GeH germylidene rHGe 1.588   1.627 0.039 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.220 0.040 1 3
HNCO Isocyanic acid rC=O 1.164   1.204 0.041 3 4
N2O3 Dinitrogen trioxide rN=O 1.142   1.183 0.041 1 3
O2+ diatomic oxygen cation rOO 1.116   1.161 0.045 1 2
OH- hydroxide anion rOH 0.964   1.010 0.046 1 2
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.396 0.046 1 4
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.550 0.048 1 2
LiO lithium oxide rLiO 1.688   1.736 0.048 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.419 0.049 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.325 0.050 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.518 0.051 1 2
C3H3NO Oxazole rCO 1.357   1.409 0.052 1 5
BF3 Borane, trifluoro- rBF 1.307   1.359 0.052 1 2
C5H8 Bicyclo[2.1.0]pentane rCC 1.507   1.560 0.053 1 2
HS Mercapto radical rSH 1.341   1.394 0.053 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.996 0.054 1 2
O2 Oxygen diatomic rO=O 1.208   1.264 0.056 1 2
C2H5F fluoroethane rCF 1.398 ±0.007 1.456 0.058 1 3
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.374 0.058 1 3
HO2 Hydroperoxy radical rOO 1.331   1.390 0.060 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.947 0.060 1 2
As2 Arsenic diatomic rAs#As 2.103   2.164 0.061 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.232 0.062 1 2
SiH+ silicon monohydride cation rHSi 1.504   1.566 0.062 1 2
H2CS Thioformaldehyde rC=S 1.611   1.673 0.062 1 2
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.799 0.063 1 2
CS carbon monosulfide rC#S 1.535   1.598 0.064 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.939 0.064 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.990 0.066 1 3
SiH Silylidyne rSiH 1.520   1.586 0.066 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.117 0.066 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.811 0.066 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.720 0.068 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.456 0.069 1 4
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.995 0.070 1 4
LiH Lithium Hydride rLiH 1.595 ±0.000 1.667 0.072 1 2
BF Boron monofluoride rBF 1.267 ±0.000 1.341 0.074 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.740 0.075 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.685 0.078 1 2
NaLi lithium sodium rLiNa 2.889   2.967 0.078 1 2
CH3Br methyl bromide rCBr 1.934 ±0.000 2.015 0.081 1 2
SiC silicon monocarbide rC-Si 1.722   1.805 0.083 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.525 0.085 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.617 0.087 1 2
AlC Aluminum carbide rC=Al 1.955   2.044 0.089 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.450 0.089 1 2
Li2 Lithium diatomic rLiLi 2.673   2.762 0.089 1 2
F2 Fluorine diatomic rFF 1.412   1.507 0.095 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.269 0.098 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.614 0.098 4 5
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.910 0.100 1 3
BrO Bromine monoxide rOBr 1.718   1.818 0.101 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.849 0.102 1 3
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.869 0.107 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.882 0.108 1 3
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.699 0.109 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 2.132 0.111 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.870 0.112 1 2
SiF silicon monofluoride rSiF 1.604   1.716 0.112 1 2
P2 Phosphorus diatomic rP#P 1.893   2.013 0.119 1 2
AlN Aluminum nitride rN#Al 1.786   1.908 0.122 1 2
HOBr Hypobromous acid rBrO 1.834   1.956 0.122 2 3
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.099 0.123 1 2
PO2 Phosphorus dioxide rP=O 1.467   1.594 0.128 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.394 0.130 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.776 0.130 1 2
C2Cl2 dichloroacetylene rCCl 1.612 ±0.030 1.743 0.131 1 3
BrF3 Bromine trifluoride rFBr 1.721   1.853 0.132 1 2
PO Phosphorus monoxide rP=O 1.476   1.611 0.136 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.215 0.137 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.303 0.137 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.581 0.138 1 2
SF Monosulfur monofluoride rSF 1.599   1.739 0.139 1 2
SO Sulfur monoxide rS=O 1.481   1.621 0.140 1 2
PO- phosphorus monoxide anion rOP 1.540   1.682 0.142 1 2
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.111 0.144 1 2
Si2 Silicon diatomic rSiSi 2.246   2.390 0.144 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.649 0.149 1 2
PS phosphorus sulfide rP=S 1.900   2.050 0.150 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.576 0.152 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.748 0.152 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.565 0.153 1 2
CCl2 dichloromethylene rCCl 1.711   1.864 0.153 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.396 0.153 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.317 0.154 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.981 0.160 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.198 0.165 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.756 0.171 1 3
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.862 0.173 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.892 0.179 1 4
As4 Arsenic tetramer rAsAs 2.435   2.614 0.179 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.727 0.182 1 4
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.314 0.183 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 2.015 0.190 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.863 0.196 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.737 0.198 1 5
SCl sulfur monochloride rSCl 1.975   2.174 0.199 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.203 0.200 1 2
Br2 Bromine diatomic rBrBr 2.281   2.507 0.226 1 2
HClO4 perchloric acid rOCl 1.641 ±0.002 1.878 0.237 1 3
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.841 0.238 1 3
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.377 0.241 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.252 0.264 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   2.167 0.275 1 2
CaCl calcium monochloride rClCa 2.437   2.713 0.276 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.712 0.298 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.717 0.313 1 4
C3H3NO Oxazole rCH 1.075   1.429 0.354 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.460 0.373 1 2
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.427 0.387 1 3
249 molecules.