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 LSDA/3-21G

species name calculated experimental difference
NaLi lithium sodium 33.547 39.999 -6.453
Br2 Bromine diatomic 2.956 6.431 -3.475
CS2 Carbon disulfide 5.633 8.749 -3.116
CCl4 Carbon tetrachloride 7.014 10.002 -2.988
BrCN Cyanogen bromide 3.108 5.824 -2.715
C6H5F Fluorobenzene 7.543 10.200 -2.657
CH3Br methyl bromide 2.959 5.610 -2.651
C5H5N Pyridine 6.932 9.493 -2.561
HBr hydrogen bromide 1.165 3.616 -2.450
PCl3 Phosphorus trichloride 8.203 10.634 -2.431
C8H18 Octane 12.568 14.922 -2.354
CFCl3 Trichloromonofluoromethane 5.590 7.931 -2.341
C7H16 heptane 10.985 13.288 -2.303
Cl2 Chlorine diatomic 2.337 4.610 -2.273
CF2Cl2 difluorodichloromethane 4.144 6.370 -2.227
CH3SCH3 Dimethyl sulfide 5.336 7.550 -2.214
Cl2 Chlorine diatomic 2.523 4.610 -2.087
C6H14 Hexane 9.412 11.447 -2.035
CF3Cl Methane, chlorotrifluoro- 2.752 4.740 -1.988
PF3 Phosphorus trifluoride 2.648 4.414 -1.767
CH3Cl Methyl chloride 2.681 4.416 -1.734
C5H12 Pentane 7.849 9.579 -1.729
H2S Hydrogen sulfide 1.961 3.631 -1.670
H2S Hydrogen sulfide 1.961 3.631 -1.670
C2N2 Cyanogen 3.417 5.015 -1.598
C2N2 Cyanogen 3.417 5.015 -1.598
C2H2 Acetylene 1.897 3.487 -1.590
HCl Hydrogen chloride 0.945 2.515 -1.570
C3H6 Cyclopropane 4.141 5.640 -1.499
CH2F2 Methane, difluoro- 1.707 3.200 -1.493
CH2CCH2 allene 4.206 5.690 -1.484
C2H4 Ethylene 2.735 4.188 -1.453
CH3CH2CH2CH3 Butane 6.261 7.688 -1.427
CH3CH2CH2CH3 Butane 6.305 7.688 -1.383
CH3OCH3 Dimethyl ether 3.811 5.160 -1.348
CH3COCH3 Acetone 4.754 6.096 -1.343
SiH4 Silane 3.439 4.777 -1.339
CH3CH2OH Ethanol 3.782 5.112 -1.331
NO2 Nitrogen dioxide 1.588 2.910 -1.323
CF4 Carbon tetrafluoride 1.502 2.824 -1.322
PF5 Phosphorus pentafluoride 2.661 3.948 -1.287
N2O Nitrous oxide 1.753 2.998 -1.245
N2O Nitrous oxide 1.753 2.998 -1.245
SO2 Sulfur dioxide 2.652 3.882 -1.231
N(CH3)3 Trimethylamine 5.854 7.076 -1.222
NH3 Ammonia 0.923 2.103 -1.179
NH3 Ammonia 0.923 2.103 -1.179
CH3NHCH3 Dimethylamine 4.286 5.447 -1.162
PH3 Phosphine 3.076 4.237 -1.161
PH3 Phosphine 3.076 4.237 -1.161
HCOOH Formic acid 2.171 3.319 -1.149
C3H8 Propane 4.775 5.921 -1.147
CH3NH2 methyl amine 2.631 3.754 -1.123
CH3NH2 methyl amine 2.631 3.754 -1.123
HCN Hydrogen cyanide 1.532 2.593 -1.061
HCN Hydrogen cyanide 1.532 2.593 -1.061
C2H6 Ethane 3.181 4.226 -1.045
H2CO Formaldehyde 1.770 2.770 -0.999
C2H6 Ethane 3.259 4.226 -0.967
CH3CHO Acetaldehyde 3.321 4.278 -0.957
CO2 Carbon dioxide 1.555 2.507 -0.953
H2O Water 0.640 1.501 -0.861
H2O Water 0.640 1.501 -0.861
CH3OH Methyl alcohol 2.224 3.081 -0.857
CH3OH Methyl alcohol 2.224 3.081 -0.856
NO Nitric oxide 0.877 1.698 -0.821
NO Nitric oxide 0.877 1.698 -0.821
O2 Oxygen diatomic 0.768 1.562 -0.794
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
CH4 Methane 1.741 2.448 -0.707
CH4 Methane 1.742 2.448 -0.706
CO Carbon monoxide 1.260 1.953 -0.693
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
SiF4 Silicon tetrafluoride 2.259 2.697 -0.438
Be Beryllium atom 5.897 5.600 0.297
Be Beryllium atom 5.897 5.600 0.297