National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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

III.G.11.

Comparison of polarizabilities for mPW1PW91/cc-pCVTZ

species name calculated experimental difference
ClF3 Chlorine trifluoride 3.202 7.483 -4.281
ClF3 Chlorine trifluoride 3.761 7.483 -3.723
SiH3Cl chlorosilane 5.641 9.113 -3.472
CH2Cl2 Methylene chloride 5.242 6.659 -1.418
Cl2 Chlorine diatomic 3.406 4.610 -1.204
CF2Cl2 difluorodichloromethane 5.381 6.370 -0.989
CH3CH2SH ethanethiol 6.456 7.380 -0.924
CF3Cl Methane, chlorotrifluoro- 3.779 4.650 -0.871
CH3CH2SH ethanethiol 6.510 7.380 -0.870
H2S Hydrogen sulfide 2.780 3.631 -0.850
H2S Hydrogen sulfide 2.780 3.631 -0.850
CH3Cl Methyl chloride 3.625 4.416 -0.791
CH3Cl Methyl chloride 3.625 4.416 -0.791
SO2 Sulfur dioxide 3.106 3.882 -0.776
SO3 Sulfur trioxide 3.549 4.297 -0.749
HCl Hydrogen chloride 1.788 2.515 -0.727
C2H4 Ethylene 3.559 4.188 -0.629
Si2H6 disilane 8.815 9.410 -0.594
CH3SH Methanethiol 4.629 5.186 -0.558
CH2F2 Methane, difluoro- 2.216 2.761 -0.544
CHF3 Methane, trifluoro- 2.258 2.801 -0.542
H2CO Formaldehyde 2.265 2.770 -0.504
H2O Water 1.042 1.501 -0.459
HCN Hydrogen cyanide 2.137 2.593 -0.456
PF5 Phosphorus pentafluoride 3.208 3.650 -0.441
O2 Oxygen diatomic 1.143 1.562 -0.419
NO Nitric oxide 1.289 1.698 -0.409
BF3 Borane, trifluoro- 2.014 2.420 -0.406
SiH4 Silane 4.390 4.777 -0.387
CO2 Carbon dioxide 2.121 2.507 -0.387
F2 Fluorine diatomic 0.809 1.160 -0.352
CH3F Methyl fluoride 2.203 2.540 -0.337
CO Carbon monoxide 1.679 1.953 -0.275
N2 Nitrogen diatomic 1.444 1.710 -0.266
CaO Calcium monoxide 6.308 2.841 3.467