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

III.G.11.

Comparison of polarizabilities for HF/6-31G

species name calculated experimental difference
NaLi lithium sodium 34.534 39.999 -5.465
CCl4 Carbon tetrachloride 6.912 10.002 -3.090
CS2 Carbon disulfide 5.999 8.749 -2.750
BrCN Cyanogen bromide 3.099 5.824 -2.724
C6H5F Fluorobenzene 7.504 10.200 -2.696
Br2 Bromine diatomic 3.762 6.431 -2.670
C8H18 Octane 12.323 14.922 -2.600
C5H5N Pyridine 6.968 9.493 -2.525
C7H16 heptane 10.796 13.288 -2.492
CFCl3 Trichloromonofluoromethane 5.461 7.931 -2.470
PCl3 Phosphorus trichloride 8.169 10.634 -2.465
HBr hydrogen bromide 1.209 3.616 -2.407
CH3Br methyl bromide 3.207 5.610 -2.403
CF2Cl2 difluorodichloromethane 4.020 6.370 -2.351
C6H14 Hexane 9.276 11.447 -2.172
CF3Cl Methane, chlorotrifluoro- 2.674 4.740 -2.066
CH3SCH3 Dimethyl sulfide 5.582 7.550 -1.968
C5H12 Pentane 7.764 9.579 -1.815
PF3 Phosphorus trifluoride 2.620 4.414 -1.794
Li Lithium atom 22.576 24.330 -1.754
Cl2 Chlorine diatomic 2.906 4.610 -1.704
Cl2 Chlorine diatomic 2.906 4.610 -1.704
CH2F2 Methane, difluoro- 1.598 3.200 -1.602
CH3Cl Methyl chloride 2.840 4.416 -1.576
H2S Hydrogen sulfide 2.065 3.631 -1.566
H2S Hydrogen sulfide 2.065 3.631 -1.566
CH3OCH3 Dimethyl ether 3.640 5.160 -1.520
HCl Hydrogen chloride 1.001 2.515 -1.514
SiH4 Silane 3.279 4.777 -1.498
CH3CH2OH Ethanol 3.621 5.112 -1.491
CH3CH2CH2CH3 Butane 6.226 7.688 -1.462
C2H2 Acetylene 2.029 3.487 -1.458
C2N2 Cyanogen 3.558 5.015 -1.457
C2N2 Cyanogen 3.558 5.015 -1.457
N(CH3)3 Trimethylamine 5.642 7.076 -1.434
Ar Argon atom 0.237 1.664 -1.427
CH3CH2CH2CH3 Butane 6.267 7.688 -1.421
CH3COCH3 Acetone 4.685 6.096 -1.411
C3H6 Cyclopropane 4.255 5.640 -1.385
PF5 Phosphorus pentafluoride 2.578 3.948 -1.370
CH3NHCH3 Dimethylamine 4.111 5.447 -1.337
CF4 Carbon tetrafluoride 1.533 2.824 -1.291
C2H4 Ethylene 2.904 4.188 -1.283
HCOOH Formic acid 2.061 3.319 -1.259
CH2CCH2 allene 4.453 5.690 -1.237
CH3NH2 methyl amine 2.540 3.754 -1.213
CH3NH2 methyl amine 2.540 3.754 -1.213
PH3 Phosphine 3.060 4.237 -1.177
PH3 Phosphine 3.060 4.237 -1.177
NH3 Ammonia 0.949 2.103 -1.154
NH3 Ammonia 0.949 2.103 -1.154
C3H8 Propane 4.777 5.921 -1.145
N2O Nitrous oxide 1.928 2.998 -1.070
N2O Nitrous oxide 1.928 2.998 -1.070
NO2 Nitrogen dioxide 1.874 2.910 -1.036
CH3CHO Acetaldehyde 3.253 4.278 -1.025
H2CO Formaldehyde 1.757 2.770 -1.012
H2CO Formaldehyde 1.757 2.770 -1.012
C2H6 Ethane 3.225 4.226 -1.001
CH3OH Methyl alcohol 2.106 3.081 -0.975
CH3OH Methyl alcohol 2.106 3.081 -0.974
HCN Hydrogen cyanide 1.646 2.593 -0.948
HCN Hydrogen cyanide 1.646 2.593 -0.948
C2H6 Ethane 3.293 4.226 -0.933
H2O Water 0.587 1.501 -0.914
CO2 Carbon dioxide 1.645 2.507 -0.862
CH3F Methyl fluoride 1.687 2.540 -0.853
SiF4 Silicon tetrafluoride 1.880 2.697 -0.817
CO Carbon monoxide 1.147 1.953 -0.806
B Boron atom 2.253 3.030 -0.777
SO2 Sulfur dioxide 3.140 3.882 -0.742
O2 Oxygen diatomic 0.864 1.562 -0.698
CH4 Methane 1.776 2.448 -0.672
CH4 Methane 1.776 2.448 -0.672
C Carbon atom 1.119 1.760 -0.641
CO Carbon monoxide 1.318 1.953 -0.635
CO Carbon monoxide 1.318 1.953 -0.635
O Oxygen atom 0.241 0.802 -0.561
N2 Nitrogen diatomic 1.173 1.710 -0.537
N2 Nitrogen diatomic 1.173 1.710 -0.537
O2 Oxygen diatomic 1.047 1.562 -0.515
O2 Oxygen diatomic 1.047 1.562 -0.515
N Nitrogen atom 0.636 1.100 -0.464
F Fluorine atom 0.093 0.557 -0.464
Ne Neon atom 0.036 0.381 -0.345
Ne Neon atom 0.036 0.381 -0.345
Be Beryllium atom 5.598 5.600 -0.002
Be Beryllium atom 5.598 5.600 -0.002
Na Sodium atom 27.595 24.110 3.486