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 B3PW91/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.731 -0.045 1 2
KF Potassium Fluoride rKF 2.171 ±0.000 2.130 -0.041 1 2
C6H5OCH3 Anisole rCO 1.399   1.359 -0.040 1 7
CH2O2 Dioxirane rOO 1.516 ±0.003 1.484 -0.032 4 5
CuH Copper monohydride rHCu 1.463   1.435 -0.027 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.240 -0.024 1 2
C7H16 heptane rCH 1.121 ±0.007 1.098 -0.023 1 8
N2O3 Dinitrogen trioxide rN=O 1.217   1.195 -0.022 2 5
C9H8 Indene rCC 1.415 ±0.170 1.394 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.095 -0.020 2 6
C6H5OCH3 Anisole rCO 1.433   1.413 -0.020 7 8
C3H8O2 1,3-Propanediol rOH 0.980   0.960 -0.020 6 8
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.093 -0.018 3 4
CaF Calcium monofluoride rFCa 1.967 ±0.001 1.949 -0.018 1 2
C3H8O2 Methane, dimethoxy- rCO 1.432   1.416 -0.016 4 6
F2 Fluorine diatomic rFF 1.412   1.396 -0.016 1 2
FO Oxygen monofluoride rFO 1.354   1.340 -0.015 1 2
O2+ diatomic oxygen cation rOO 1.116   1.102 -0.014 1 2
HO2 Hydroperoxy radical rOO 1.331   1.317 -0.014 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.357 -0.013 1 2
C2H Ethynyl radical rC#C 1.217   1.203 -0.013 1 2
C5H8 Ethenylcyclopropane rCH 1.099   1.086 -0.013 1 6
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.337 -0.013 1 4
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.207 -0.012 1 4
CH3NH2 methyl amine rCN 1.471 ±0.003 1.459 -0.012 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.333 -0.012 2 3
CaH Calcium monohydride rHCa 2.003 ±0.000 1.991 -0.012 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.486 -0.011 1 2
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.415 -0.011 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 1.966 -0.010 1 2
C3H4O Cyclopropanone rCC 1.575   1.565 -0.010 3 4
O2 Oxygen diatomic rO=O 1.208   1.199 -0.009 1 2
BeO beryllium oxide rBe=O 1.331   1.322 -0.009 1 2
CH2NN diazomethane rC=N 1.300   1.292 -0.008 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.145 -0.008 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.432 -0.008 1 2
HClO4 perchloric acid rHO 0.980   0.972 -0.008 3 6
Cu2 Copper dimer rCuCu 2.220   2.211 -0.008 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.134 -0.008 1 3
BN boron nitride rB=N 1.325   1.318 -0.007 1 2
NO+ nitric oxide cation rN=O 1.066   1.058 -0.007 1 2
NF nitrogen fluoride rNF 1.317   1.310 -0.007 1 2
C7H16 heptane rCC 1.534   1.527 -0.007 1 2
CN Cyano radical rC#N 1.172   1.165 -0.007 1 2
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.461 -0.006 1 2
CH2O2 Dioxirane rCO 1.388 ±0.004 1.382 -0.006 1 4
N2O3 Dinitrogen trioxide rN=O 1.202   1.196 -0.006 2 4
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.109 -0.006 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.174 -0.006 1 3
C2H5F fluoroethane rCF 1.398 ±0.007 1.392 -0.006 1 3
OCSe Carbonyl selenide rC=O 1.159   1.153 -0.006 1 2
SiC silicon monocarbide rC-Si 1.722   1.717 -0.005 1 2
CH2 Methylene rCH 1.085   1.080 -0.005 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.085 -0.005 1 3
NaF sodium fluoride rNaF 1.926 ±0.000 1.921 -0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.536   1.532 -0.004 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.476 -0.004 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.014 -0.004 2 6
HNCNH diiminomethane rC=N 1.224 ±0.001 1.220 -0.004 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.096 -0.004 3 6
CH2NN diazomethane rN=N 1.139   1.135 -0.004 2 3
CN- cyanide anion rC#N 1.177 ±0.004 1.174 -0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.087 -0.003 1 4
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.470 -0.003 1 3
CuO Copper Monoxide rCuO 1.724 ±0.000 1.721 -0.003 1 2
BO boron monoxide rB=O 1.205   1.202 -0.003 1 2
N2 Nitrogen diatomic rN#N 1.098   1.095 -0.003 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.472 -0.003 1 2
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.314 -0.002 1 3
P2 Phosphorus diatomic rP#P 1.893   1.891 -0.002 1 2
CH3NC methyl isocyanide rCH 1.094   1.092 -0.002 1 4
CH3CH(NH2)COOH Alanine rCC 1.544   1.542 -0.002 3 4
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.544 -0.002 1 2
KH Potassium hydride rHK 2.243 ±0.001 2.241 -0.002 1 2
As2 Arsenic diatomic rAs#As 2.103   2.101 -0.002 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.084 -0.002 3 7
HS+ sulfur monohydride cation rHS 1.374   1.373 -0.001 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.533 -0.001 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.127 -0.001 1 2
CuF Copper monofluoride rCuF 1.745 ±0.000 1.744 -0.001 1 2
H2CS Thioformaldehyde rC=S 1.611   1.610 -0.001 1 2
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
C2H5F fluoroethane rCH 1.095 ±0.007 1.095 -0.000 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.918 0.000 1 2
C4H8 cyclobutane rCH 1.093   1.094 0.000 1 5
CH2O2 Dioxirane rCH 1.090 ±0.002 1.091 0.001 1 2
HF Hydrogen fluoride rHF 0.917 ±0.000 0.918 0.001 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.293 0.001 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.565 0.001 1 2
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.088 0.002 3 8
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.678 0.002 1 2
C4H8 cyclobutane rCH 1.091   1.093 0.002 1 6
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.194 0.002 2 4
OCSe Carbonyl selenide rC=Se 1.709   1.711 0.002 1 3
LiO lithium oxide rLiO 1.688   1.690 0.002 1 2
H2O Water rOH 0.958 ±0.000 0.960 0.002 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.694 0.002 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.086 0.002 2 6
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.472 0.002 1 2
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.094 0.002 3 9
C2H5F fluoroethane rCH 1.090 ±0.007 1.093 0.003 2 7
BH3 boron trihydride rBH 1.190   1.193 0.003 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.094 0.003 2 6
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.828 0.003 1 2
OH Hydroxyl radical rOH 0.970   0.973 0.003 1 2
HO2 Hydroperoxy radical rOH 0.971   0.974 0.003 1 3
CH2NN diazomethane rHC 1.075   1.078 0.003 1 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.509 0.004 1 2
D2 Deuterium diatomic rDD 0.742   0.745 0.004 1 2
CH4 Methane rCH 1.087 ±0.001 1.091 0.004 1 2
H2 Hydrogen diatomic rHH 0.741   0.745 0.004 1 2
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.170 0.004 2 3
HD Deuterium hydride rDH 0.741   0.745 0.004 1 2
CHONH2 formamide rNH 1.001   1.005 0.004 3 6
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.556 0.005 3 6
HOBr Hypobromous acid rOH 0.961   0.966 0.005 1 2
CH3Br methyl bromide rCH 1.082 ±0.001 1.087 0.005 1 3
BS boron sulfide rBS 1.609   1.614 0.005 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.083 0.005 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.600 0.005 1 2
CH2CHCH2CH3 1-Butene rCC 1.493   1.499 0.006 2 3
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.114 0.006 1 5
LiCl lithium chloride rLiCl 2.021 ±0.000 2.027 0.006 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.449 0.006 1 2
As4 Arsenic tetramer rAsAs 2.435   2.441 0.006 1 2
NH Imidogen rNH 1.036   1.043 0.007 1 2
CHONH2 formamide rNH 1.001   1.008 0.007 3 5
BeH beryllium monohydride rBeH 1.343   1.349 0.007 1 2
CBr4 Carbon tetrabromide rCBr 1.942 ±0.002 1.949 0.007 1 2
C3H3NO Oxazole rCO 1.357   1.364 0.007 1 5
SiH4 Silane rSiH 1.480 ±0.000 1.487 0.007 1 2
PS phosphorus sulfide rP=S 1.900   1.907 0.007 1 2
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.334 0.008 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.615 0.008 1 2
SO+ sulfur monoxide cation rO=S 1.424   1.432 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
H2Se Hydrogen selenide rHSe 1.460   1.469 0.009 1 2
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.095 0.009 3 5
C2H3 vinyl rCH 1.085   1.094 0.009 2 4
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.180 0.009 1 2
CH3NH2 methyl amine rCH 1.093 ±0.000 1.102 0.009 1 3
OH- hydroxide anion rOH 0.964   0.974 0.010 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.284 0.010 1 2
CaCl calcium monochloride rClCa 2.437   2.446 0.010 1 2
NH2CONH2 Urea rNH 0.998   1.008 0.010 4 8
AlS Aluminum sulfide rAlS 2.029   2.039 0.010 1 2
AlN Aluminum nitride rN#Al 1.786   1.797 0.010 1 2
CH2Br2 dibromomethane rCBr 1.925 ±0.002 1.936 0.011 1 4
HS Mercapto radical rSH 1.341   1.352 0.011 1 2
BH Boron monohydride rBH 1.232   1.244 0.011 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.898 0.011 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.663 0.011 1 2
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.887 0.012 1 2
MgOH magnesium hydroxide rOH 0.940   0.952 0.012 1 3
CH3Br methyl bromide rCBr 1.934 ±0.000 1.946 0.012 1 2
BeCl beryllium monochloride rBeCl 1.797   1.809 0.012 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.523 0.012 1 2
CHBr3 bromoform rCBr 1.924 ±0.005 1.937 0.013 1 3
GeH germylidene rHGe 1.588   1.601 0.013 1 2
BeF Beryllium monofluoride rBeF 1.361   1.375 0.014 1 2
KBr Potassium Bromide rKBr 2.821 ±0.000 2.834 0.014 1 2
HI Hydrogen iodide rHI 1.609 ±0.000 1.623 0.014 1 2
CH3CH(NH2)COOH Alanine rCC 1.509   1.523 0.014 2 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.611 0.015 1 2
CuCl Copper monochloride rCuCl 2.051 ±0.000 2.067 0.016 1 2
SiH Silylidyne rSiH 1.520   1.536 0.016 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.182 0.016 1 2
C3H8O2 Methane, dimethoxy- rCO 1.382   1.398 0.016 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.520 0.016 1 2
AlC Aluminum carbide rC=Al 1.955   1.972 0.017 1 2
AlO Aluminum monoxide rAlO 1.618   1.635 0.017 1 2
KCl Potassium Chloride rKCl 2.667 ±0.000 2.684 0.017 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.515 0.018 1 2
C2H Ethynyl radical rCH 1.047   1.066 0.019 1 3
C3H5 Allyl radical rCH 1.069   1.089 0.020 1 2
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.054 0.021 1 4
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.434 0.021 1 2
PO- phosphorus monoxide anion rOP 1.540   1.561 0.021 1 2
CCl carbon monochloride rCCl 1.649   1.672 0.022 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.798 0.023 1 2
HOBr Hypobromous acid rBrO 1.834   1.857 0.023 2 3
S2 Sulfur diatomic rS=S 1.889   1.913 0.023 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 0.954 0.024 2 3
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.526 0.024 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.786 0.024 1 3
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.438 0.024 1 2
SO Sulfur monoxide rS=O 1.481   1.506 0.024 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.387 0.026 1 2
B2 Boron diatomic rBB 1.590   1.617 0.027 1 2
SiF silicon monofluoride rSiF 1.604   1.632 0.028 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.774 0.029 1 2
SF Monosulfur monofluoride rSF 1.599   1.630 0.030 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.161 0.030 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.531 0.031 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.621 0.031 1 2
BrO Bromine monoxide rOBr 1.718   1.749 0.031 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.697 0.032 1 2
BrF3 Bromine trifluoride rFBr 1.810 ±0.000 1.842 0.032 1 3
BrF5 bromine pentafluoride rFBr 1.774 ±0.003 1.807 0.033 1 3
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.780 0.033 1 3
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.771 0.035 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.198 0.035 1 2
Cl2+ chlorine diatomic cation rClCl 1.892   1.926 0.035 1 2
BrCl Bromine monochloride rClBr 2.136 ±0.000 2.171 0.035 1 2
MgOH magnesium hydroxide rMgO 1.767   1.803 0.036 1 2
BrF Bromine monofluoride rFBr 1.759 ±0.000 1.796 0.037 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.633 0.037 1 3
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.685 0.039 1 2
SCl sulfur monochloride rSCl 1.975   2.014 0.039 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.569 0.039 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.587 0.042 1 4
Cl2 Chlorine diatomic rClCl 1.988   2.033 0.045 1 2
NaLi lithium sodium rLiNa 2.889   2.934 0.045 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.449 0.045 1 4
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.633 0.048 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.589 0.050 1 5
BrF3 Bromine trifluoride rFBr 1.721   1.774 0.053 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.767 0.054 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 1.697 0.056 1 3
Li2 Lithium diatomic rLiLi 2.673   2.737 0.064 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.757 0.068 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.685 0.082 1 3
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.275 0.235 1 3
C3H3NO Oxazole rCH 1.075   1.385 0.310 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.404 0.317 1 2
225 molecules.