National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental unc. Calculated Difference atom1 atom2
NaK Sodium Potassium rNaK 3.589 ±0.010 2.842 -0.747 1 2
GaAs Gallium arsenide rGa#As 2.530 ±0.020 2.059 -0.471 1 2
NaLi lithium sodium rLiNa 2.889   2.474 -0.415 1 2
GaF Gallium monofluoride rFGa 1.774 ±0.000 1.433 -0.341 1 2
NaH sodium hydride rNaH 1.887 ±0.000 1.672 -0.215 1 2
NaBr Sodium Bromide rNaBr 2.502 ±0.000 2.314 -0.188 1 2
GeH germylidene rHGe 1.588   1.407 -0.181 1 2
NaF sodium fluoride rNaF 1.926 ±0.000 1.766 -0.160 1 2
NaCl Sodium Chloride rNaCl 2.361 ±0.000 2.214 -0.146 1 2
GeF Germanium monofluoride rF-Ge 1.745   1.608 -0.137 1 2
LiF lithium fluoride rLiF 1.564 ±0.000 1.445 -0.119 1 2
LiBr Lithium Bromide rLiBr 2.170 ±0.000 2.055 -0.115 1 2
MgH+ magnesium monohydride cation rHMg 1.652   1.540 -0.112 1 2
GeF+ Germanium monofluoride cation rFGe 1.665 ±0.000 1.558 -0.107 1 2
As2 Arsenic diatomic rAs#As 2.103   1.997 -0.106 1 2
LiCl lithium chloride rLiCl 2.021 ±0.000 1.940 -0.081 1 2
AlS Aluminum sulfide rAlS 2.029   1.953 -0.076 1 2
LiH Lithium Hydride rLiH 1.595 ±0.000 1.531 -0.064 1 2
SiP Silicon monophosphide rSiP 2.078 ±0.002 2.016 -0.062 1 2
AsH Arsenic monohydride rHAs 1.535 ±0.001 1.475 -0.059 1 2
GeCl Germanium monochloride rCl-Ge 2.164 ±0.000 2.106 -0.058 1 2
TiCl Titanium Monochloride rClTi 2.265 ±0.000 2.209 -0.056 1 2
As4 Arsenic tetramer rAsAs 2.435   2.382 -0.053 1 2
SiH4 Silane rSiH 1.480 ±0.000 1.428 -0.052 1 2
LiO lithium oxide rLiO 1.688   1.639 -0.050 1 2
OCSe Carbonyl selenide rC=Se 1.709   1.660 -0.049 1 3
F2 Fluorine diatomic rFF 1.412   1.368 -0.043 1 2
AlC Aluminum carbide rC=Al 1.955   1.913 -0.042 1 2
CuH Copper monohydride rHCu 1.463   1.421 -0.041 1 2
CSe2 Carbon diselenide rC=Se 1.692 ±0.000 1.651 -0.041 1 2
AsH3 Arsine rHAs 1.511 ±0.000 1.470 -0.040 1 2
SiC silicon monocarbide rC-Si 1.722   1.683 -0.039 1 2
B2 Boron diatomic rBB 1.590   1.551 -0.039 1 2
C6H5OCH3 Anisole rCO 1.399   1.361 -0.038 1 7
BeF Beryllium monofluoride rBeF 1.361   1.323 -0.038 1 2
CH2O2 Dioxirane rOO 1.516 ±0.003 1.482 -0.034 4 5
C6H6 Fulvene rCH 1.130 ±0.030 1.098 -0.032 2 7
P2 Phosphorus diatomic rP#P 1.893   1.861 -0.032 1 2
SiH2Cl2 dichlorosilane rSiH 1.480 ±0.015 1.449 -0.031 1 2
BS boron sulfide rBS 1.609   1.579 -0.030 1 2
AlN Aluminum nitride rN#Al 1.786   1.758 -0.028 1 2
C6H5OCH3 Anisole rCO 1.433   1.411 -0.022 7 8
BeH beryllium monohydride rBeH 1.343   1.321 -0.021 1 2
Si(CH3)4 tetramethylsilane rCH 1.115 ±7.000 1.096 -0.019 2 6
BeH2 beryllium dihydride rHBe 1.326 ±0.000 1.307 -0.019 1 2
BH3 boron trihydride rBH 1.190   1.174 -0.016 1 2
SiH Silylidyne rSiH 1.520   1.504 -0.016 1 2
AlO Aluminum monoxide rAlO 1.618   1.604 -0.014 1 2
D2 Deuterium diatomic rDD 0.742   0.729 -0.013 1 2
H2 Hydrogen diatomic rHH 0.741   0.729 -0.013 1 2
HD Deuterium hydride rDH 0.741   0.729 -0.013 1 2
CH3SeH Methane selenol rHSe 1.473 ±0.020 1.464 -0.009 1 3
C3H4O Cyclopropanone rCC 1.575   1.567 -0.008 3 4
C9H8 Indene rCC 1.415 ±0.170 1.407 -0.008 1 2
C2H Ethynyl radical rC#C 1.217   1.210 -0.007 1 2
HSe Selenium monohydride rHSe 1.475 ±0.010 1.469 -0.006 1 2
H2CS Thioformaldehyde rC=S 1.611   1.605 -0.006 1 2
BeO beryllium oxide rBe=O 1.331   1.326 -0.005 1 2
CH2CHCHO Acrolein rC=C 1.345 ±0.003 1.340 -0.005 2 3
FNO2 Nitryl fluoride rNF 1.467 ±0.015 1.462 -0.005 1 2
CH3OCl methyl hypochlorite rHC 1.111 ±0.018 1.107 -0.004 3 4
C5H8 Ethenylcyclopropane rCH 1.099   1.097 -0.002 1 6
CH3CH(CH3)CH3 Isobutane rCH 1.100   1.099 -0.001 3 6
AsF Arsenic monofluoride rFAs 1.736 ±0.001 1.736 -0.000 1 2
C6H6 Fulvene rC=C 1.355 ±0.004 1.355 0.000 3 5
Si(CH3)4 tetramethylsilane rSiC 1.875 ±0.002 1.876 0.001 1 2
C6H6 Fulvene rC=C 1.349 ±0.002 1.350 0.002 1 2
H2Se Hydrogen selenide rHSe 1.460   1.463 0.003 1 2
BeCl beryllium monochloride rBeCl 1.797   1.800 0.003 1 2
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 3
CH2PH H2CPH rCH 1.090 ±0.015 1.095 0.005 1 4
SiH+ silicon monohydride cation rHSi 1.504   1.509 0.005 1 2
CH2FCl fluorochloromethane rCF 1.370 ±0.001 1.375 0.005 1 2
C4H6 Bicyclo[1.1.0]butane rCC 1.497   1.502 0.005 1 2
FO Oxygen monofluoride rFO 1.354   1.360 0.006 1 2
C4H8 cyclobutane rCH 1.093   1.100 0.007 1 5
CH3CH(CH3)CH3 Isobutane rCH 1.092   1.099 0.007 3 9
C2H5F fluoroethane rCF 1.398 ±0.007 1.406 0.008 1 3
CSe Carbon monoselenide rC=Se 1.676 ±0.000 1.684 0.008 1 2
CH4 Methane rCH 1.087 ±0.001 1.095 0.008 1 2
C2H5F fluoroethane rCH 1.091 ±0.007 1.100 0.009 2 6
C2H5F fluoroethane rCH 1.090 ±0.007 1.099 0.009 2 7
C4H8 cyclobutane rCH 1.091   1.101 0.010 1 6
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.097 0.011 3 7
CH2CHCHO Acrolein rCH 1.086 ±0.007 1.098 0.012 3 8
CH2 Methylene rCH 1.085   1.097 0.012 1 2
CH3NC methyl isocyanide rCH 1.094   1.106 0.012 1 4
BH Boron monohydride rBH 1.232   1.247 0.014 1 2
PS phosphorus sulfide rP=S 1.900   1.915 0.015 1 2
BO boron monoxide rB=O 1.205   1.220 0.015 1 2
CH2CHCHO Acrolein rCH 1.084 ±0.005 1.099 0.015 2 6
C6H6 Fulvene rCC 1.476 ±0.008 1.491 0.015 5 6
C6H6 Fulvene rCH 1.080 ±0.005 1.096 0.016 5 11
C6H6 Fulvene rCH 1.078 ±0.005 1.094 0.016 3 9
CH3NH2 methyl amine rCH 1.093 ±0.000 1.109 0.016 1 3
C2H3 vinyl rCH 1.085   1.102 0.017 2 4
CH2NN diazomethane rHC 1.075   1.092 0.017 1 4
CH2CHCH2CH3 1-Butene rCC 1.536   1.553 0.017 1 2
C2 Carbon diatomic rC=C 1.243   1.260 0.018 1 2
BN boron nitride rB=N 1.325   1.343 0.018 1 2
CH2CHCHO Acrolein rCH 1.108 ±0.005 1.126 0.018 1 5
CH2NN diazomethane rC=N 1.300   1.319 0.019 1 2
CH2O2 Dioxirane rCH 1.090 ±0.002 1.112 0.022 1 2
HCCCN Cyanoacetylene rCH 1.062 ±0.001 1.084 0.022 4 5
CH3OCl methyl hypochlorite rHC 1.086 ±0.018 1.108 0.022 3 5
C2H5F fluoroethane rCH 1.095 ±0.007 1.117 0.022 1 4
CN- cyanide anion rC#N 1.177 ±0.004 1.201 0.024 1 2
HS Mercapto radical rSH 1.341   1.366 0.025 1 2
C6H6 Fulvene rCC 1.470 ±0.004 1.496 0.026 1 3
CHF2Cl difluorochloromethane rCF 1.350 ±0.010 1.376 0.026 1 4
C5H7N Cyclobutanecarbonitrile rCC 1.551   1.578 0.027 3 6
CH2FCl fluorochloromethane rCH 1.090 ±0.010 1.118 0.028 1 4
Li2 Lithium diatomic rLiLi 2.673   2.701 0.028 1 2
C5H8 Ethenylcyclopropane rCC 1.475   1.504 0.029 1 2
C3H5 Allyl radical rCH 1.069   1.099 0.030 1 2
Se2 Selenium diatomic rSe=Se 2.166 ±0.001 2.198 0.032 1 2
AlCl Aluminum monochloride rAlCl 2.130 ±0.000 2.163 0.033 1 2
C2H Ethynyl radical rCH 1.047   1.081 0.035 1 3
CH2CHCHO Acrolein rC=O 1.219 ±0.005 1.254 0.035 1 4
CH2CHCH2CH3 1-Butene rCC 1.493   1.528 0.035 2 3
CH3NC methyl isocyanide rCN 1.426 ±0.003 1.462 0.036 1 2
HS+ sulfur monohydride cation rHS 1.374   1.410 0.036 1 2
HO2 Hydroperoxy radical rOO 1.331   1.368 0.037 1 2
SiF silicon monofluoride rSiF 1.604   1.643 0.039 1 2
CH3NH2 methyl amine rCN 1.471 ±0.003 1.510 0.039 1 2
C3H8O2 1,3-Propanediol rOH 0.980   1.021 0.041 6 8
CN Cyano radical rC#N 1.172   1.213 0.041 1 2
NF nitrogen fluoride rNF 1.317   1.359 0.042 1 2
MgOH magnesium hydroxide rMgO 1.767   1.809 0.042 1 2
CH3NH2 methyl amine rNH 1.018 ±0.001 1.060 0.042 2 6
CH3NC methyl isocyanide rC#N 1.166 ±0.003 1.210 0.044 2 3
CH2CHCHO Acrolein rCC 1.470 ±0.003 1.514 0.044 1 2
C3H3NO Oxazole rCO 1.357   1.403 0.046 1 5
HNCNH diiminomethane rC=N 1.224 ±0.001 1.272 0.048 1 2
NH2CONH2 Urea rNH 0.998   1.050 0.052 4 8
C2HF3 Trifluoroethylene rCF 1.316 ±0.011 1.369 0.053 1 3
OCSe Carbonyl selenide rC=O 1.159   1.212 0.053 1 2
SiF2 Silicon difluoride rFSi 1.590 ±0.000 1.644 0.054 1 2
S2 Sulfur diatomic rS=S 1.889   1.943 0.054 1 2
CF3COOH trifluoroacetic acid rC=O 1.192 ±0.003 1.247 0.055 2 4
C2H5F fluoroethane rCC 1.505 ±0.007 1.561 0.056 1 2
CO Carbon monoxide rC#O 1.128 ±0.000 1.187 0.058 1 2
HOBr Hypobromous acid rBrO 1.834   1.893 0.059 2 3
SiH2Cl2 dichlorosilane rSiCl 2.033 ±0.003 2.095 0.062 1 4
HClO4 perchloric acid rHO 0.980   1.042 0.062 3 6
SF Monosulfur monofluoride rSF 1.599   1.662 0.063 1 2
HCl Hydrogen chloride rHCl 1.275 ±0.000 1.339 0.065 1 2
H2O Water rOH 0.958 ±0.000 1.023 0.066 1 2
O2 Oxygen diatomic rO=O 1.208   1.278 0.071 1 2
HOBr Hypobromous acid rOH 0.961   1.034 0.073 1 2
CaOH Calcium monohydroxide rHO 0.930 ±0.007 1.003 0.073 2 3
CH2O2 Dioxirane rCO 1.388 ±0.004 1.461 0.073 1 4
DF Hydrofluoric acid-d rDF 0.917 ±0.000 0.991 0.074 1 2
N2O3 Dinitrogen trioxide rN=O 1.217   1.291 0.074 2 5
HF Hydrogen fluoride rHF 0.917 ±0.000 0.991 0.074 1 2
HO2 Hydroperoxy radical rOH 0.971   1.046 0.075 1 3
NH Imidogen rNH 1.036   1.112 0.076 1 2
OH Hydroxyl radical rOH 0.970   1.047 0.077 1 2
CaH Calcium monohydride rHCa 2.003 ±0.000 2.080 0.078 1 2
S2+ sulfur dimer cation rS=S 1.825 ±0.010 1.904 0.079 1 2
CH2NN diazomethane rN=N 1.139   1.219 0.080 2 3
N2 Nitrogen diatomic rN#N 1.098   1.179 0.081 1 2
NO Nitric oxide rN=O 1.154 ±0.000 1.236 0.082 1 2
NS Mononitrogen monosulfide rNS 1.497 ±0.000 1.580 0.083 1 2
NS+ nitrogen sulfide cation rNS 1.440   1.524 0.084 1 2
ArH+ Argon hydride cation rHAr 1.292 ±0.000 1.377 0.085 1 2
CF3COOH trifluoroacetic acid rCC 1.546 ±0.005 1.634 0.088 1 2
CO+ carbon monoxide cation rC=O 1.115 ±0.000 1.204 0.088 1 2
PF+ phosphorus monofluoride cation rFP 1.500   1.589 0.089 1 2
CaOH Calcium monohydroxide rOCa 1.976 ±0.004 2.067 0.091 1 2
N2O3 Dinitrogen trioxide rN=O 1.202   1.294 0.092 2 4
MgOH magnesium hydroxide rOH 0.940   1.033 0.093 1 3
PO- phosphorus monoxide anion rOP 1.540   1.634 0.094 1 2
SF4 Sulfur tetrafluoride rSF 1.646 ±0.003 1.742 0.096 1 2
ScH Scandium monohydride rHSc 1.775 ±0.000 1.874 0.099 1 2
N2O3 Dinitrogen trioxide rN=O 1.142   1.241 0.099 1 3
SCl sulfur monochloride rSCl 1.975   2.086 0.111 1 2
CH2FCl fluorochloromethane rCCl 1.762 ±0.000 1.874 0.112 1 3
SO Sulfur monoxide rS=O 1.481   1.593 0.112 1 2
FNO2 Nitryl fluoride rN=O 1.180 ±0.005 1.298 0.118 1 3
SO+ sulfur monoxide cation rO=S 1.424   1.544 0.120 1 2
Cl2 Chlorine diatomic rClCl 1.988   2.109 0.121 1 2
SOCl2 thionyl chloride rS=O 1.443 ±0.006 1.565 0.122 1 2
SeO2 Selenium dioxide rSeO 1.607 ±0.001 1.730 0.123 1 2
O2+ diatomic oxygen cation rOO 1.116   1.241 0.125 1 2
NO+ nitric oxide cation rN=O 1.066   1.193 0.127 1 2
BrO Bromine monoxide rOBr 1.718   1.846 0.128 1 2
OH- hydroxide anion rOH 0.964   1.106 0.142 1 2
CaCl calcium monochloride rClCa 2.437   2.584 0.147 1 2
SOF4 Sulfur tetrafluoride oxide rF-S 1.596 ±0.003 1.750 0.154 1 3
ClO Monochlorine monoxide rClO 1.596 ±0.001 1.756 0.160 1 2
CHF2Cl difluorochloromethane rCCl 1.747 ±0.010 1.911 0.164 1 3
F2SO Thionyl Fluoride rFS 1.585 ±0.000 1.751 0.166 1 3
F2SO Thionyl Fluoride rO=S 1.413 ±0.000 1.586 0.173 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.713 ±0.003 1.898 0.185 1 4
Cl2+ chlorine diatomic cation rClCl 1.892   2.077 0.185 1 2
SF4 Sulfur tetrafluoride rSF 1.545 ±0.003 1.742 0.197 1 4
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 ±0.040 2.253 0.213 1 3
SOF4 Sulfur tetrafluoride oxide rF-S 1.539 ±0.003 1.757 0.218 1 5
CaF Calcium monofluoride rFCa 1.967 ±0.001 2.197 0.230 1 2
ClOF3 Chlorine trifluoride oxide rFCl 1.603 ±0.004 1.932 0.329 1 3
C3H3NO Oxazole rCH 1.075   1.431 0.356 3 4
CH3OC2H5 Ethane, methoxy- rCH 1.087   1.461 0.374 1 2
HClO4 perchloric acid rO=Cl 1.414 ±0.001 1.790 0.376 1 2
HClO4 perchloric acid rO=Cl 1.404 ±0.001 1.793 0.389 1 4
HClO4 perchloric acid rOCl 1.641 ±0.002 2.086 0.445 1 3
206 molecules.