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

III.G.11.

Comparison of polarizabilities for HF/aug-cc-pVQZ

species name calculated experimental difference
NaLi lithium sodium 36.481 39.999 -3.518
PBr3 Phosphorus tribromide 13.351 14.380 -1.029
C3H7NO dimethylformamide 6.940 7.809 -0.869
C3H7NO dimethylformamide 6.940 7.809 -0.869
Si2H6 disilane 8.589 9.410 -0.820
GeF4 Germanium tetrafluoride 3.260 4.050 -0.790
CH3CH2CH2CH3 Butane 7.300 8.020 -0.720
C2N2 Cyanogen 4.544 5.015 -0.471
CHONH2 formamide 3.615 4.080 -0.465
CHONH2 formamide 3.615 4.080 -0.465
CF3Br Bromotrifluoromethane 5.213 5.650 -0.437
BF3 Borane, trifluoro- 1.993 2.420 -0.427
N2H4 Hydrazine 3.038 3.460 -0.422
SiH4 Silane 4.366 4.777 -0.411
SiH4 Silane 4.366 4.777 -0.411
N2O Nitrous oxide 2.619 2.998 -0.379
NO2 Nitrogen dioxide 2.537 2.910 -0.374
H2CO Formaldehyde 2.415 2.770 -0.354
H2CO Formaldehyde 2.415 2.770 -0.354
CH3OH Methyl alcohol 2.857 3.210 -0.352
CH3OH Methyl alcohol 2.857 3.210 -0.352
CH3Br methyl bromide 5.264 5.610 -0.346
CH2CHCH2CH3 1-Butene 7.489 7.830 -0.341
H2Se Hydrogen selenide 4.479 4.770 -0.291
H2O Water 1.229 1.501 -0.272
CH3NH2 methyl amine 3.505 3.754 -0.248
CH3NH2 methyl amine 3.505 3.754 -0.248
CO2 Carbon dioxide 2.268 2.507 -0.239
C2H6 Ethane 3.992 4.226 -0.234
CH3F Methyl fluoride 2.306 2.540 -0.234
CH3F Methyl fluoride 2.306 2.540 -0.234
NH3 Ammonia 1.879 2.103 -0.224
NH3 Ammonia 1.879 2.103 -0.224
CH3Cl Methyl chloride 4.192 4.416 -0.223
C2H6 Ethane 4.004 4.226 -0.223
HCN Hydrogen cyanide 2.389 2.593 -0.204
HCN Hydrogen cyanide 2.389 2.593 -0.204
Cl2 Chlorine diatomic 4.416 4.610 -0.194
Cl2 Chlorine diatomic 4.416 4.610 -0.194
HBr hydrogen bromide 3.428 3.616 -0.188
CO Carbon monoxide 1.791 1.953 -0.162
CO Carbon monoxide 1.791 1.953 -0.162
C2H4 Ethylene 4.048 4.188 -0.140
C2H4 Ethylene 4.048 4.188 -0.140
O2 Oxygen diatomic 1.426 1.562 -0.136
NO Nitric oxide 1.567 1.698 -0.131
NO Nitric oxide 1.567 1.698 -0.131
C2H2 Acetylene 3.358 3.487 -0.129
H2S Hydrogen sulfide 3.512 3.631 -0.119
H2S Hydrogen sulfide 3.512 3.631 -0.119
CH4 Methane 2.345 2.448 -0.103
CH4 Methane 2.348 2.448 -0.100
HF Hydrogen fluoride 0.707 0.800 -0.093
HF Hydrogen fluoride 0.707 0.800 -0.093
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
N2 Nitrogen diatomic 1.650 1.710 -0.060
HCl Hydrogen chloride 2.467 2.515 -0.047
HCl Hydrogen chloride 2.467 2.515 -0.047
H2+ Hydrogen cation 0.423 0.469 -0.046
HD Deuterium hydride 0.765 0.791 -0.026
F2 Fluorine diatomic 1.134 1.160 -0.026
F2 Fluorine diatomic 1.134 1.160 -0.026
O2 Oxygen diatomic 1.538 1.562 -0.024
O2 Oxygen diatomic 1.538 1.562 -0.024
H2 Hydrogen diatomic 0.765 0.787 -0.023
H2 Hydrogen diatomic 0.765 0.787 -0.023
D2 Deuterium diatomic 0.765 0.783 -0.019
H Hydrogen atom 0.666 0.667 -0.001
H Hydrogen atom 0.666 0.667 -0.001
Br2 Bromine diatomic 6.499 6.431 0.068
CO Carbon monoxide 2.082 1.953 0.129
PH3 Phosphine 4.377 4.237 0.140
PH3 Phosphine 4.377 4.237 0.140
Li Lithium atom 25.165 24.330 0.835
MgO magnesium oxide 9.682 1.750 7.932