National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 B3PW91/6-311G**

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
Si2 Silicon diatomic rSiSi 2.246   2.158 -0.088 1 2
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
LiCl- lithium chloride anion rLiCl 2.180   2.149 -0.031 1 2
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
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
P2+ phosphorus dimer cation rPP 1.986   1.974 -0.012 1 2
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
HF+ hydrogen fluoride cation rHF 1.014   1.006 -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
BH+ boron monohydride cation rHB 1.215   1.207 -0.008 1 2
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
C2- carbon diatomic anion rC#C 1.268 ±0.000 1.261 -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
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
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
N3 azide radical rNN 1.181   1.176 -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
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
SH+ 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
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.089 -0.001 1 4
PH+ phosphorus monohydride cation rHP 1.435   1.435 -0.000 1 2
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
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
NH+ imidogen cation rHN 1.070 ±0.001 1.078 0.008 1 2
C2 Carbon diatomic rC=C 1.243   1.251 0.008 1 2
NO- nitric oxide anion rN=O 1.258 ±0.010 1.267 0.009 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
HBr+ hydrogen bromide cation rHBr 1.448   1.458 0.010 1 2
HCl+ hydrogen chloride cation rHCl 1.315   1.324 0.010 1 2
CaCl calcium monochloride rClCa 2.437   2.446 0.010 1 2
OH- hydroxide anion rOH 0.964   0.974 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
SH 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 chloride rBeCl 1.797   1.809 0.012 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.523 0.012 1 2
PO Phosphorus monoxide rP=O 1.476   1.488 0.013 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
SeO Selenium monoxide rSeO 1.639 ±0.001 1.654 0.014 1 2
SeS Selenium monosulfide rS=Se 2.037 ±0.001 2.052 0.015 1 2
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.611 0.015 1 2
AlH+ aluminum monohydride cation rHAl 1.602   1.617 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
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
NCl nitrogen monochloride rNCl 1.611 ±0.000 1.645 0.034 1 2
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
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
BrF3 Bromine trifluoride rFBr 1.721   1.774 0.053 1 2
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
He2+ helium dimer cation rHeHe 1.081 ±0.001 1.144 0.064 1 2
BrF5 bromine pentafluoride rFBr 1.689 ±0.008 1.757 0.068 1 2
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
230 molecules.