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/6-311G**

species name calculated experimental difference
NaLi lithium sodium 36.289 39.999 -3.710
PCl3 Phosphorus trichloride 7.192 10.634 -3.442
CCl4 Carbon tetrachloride 7.053 10.002 -2.949
CS2 Carbon disulfide 6.220 8.749 -2.529
CFCl3 Trichloromonofluoromethane 5.591 7.931 -2.340
HI Hydrogen iodide 3.175 5.453 -2.278
CF2Cl2 difluorodichloromethane 4.166 6.370 -2.204
BrCN Cyanogen bromide 3.777 5.824 -2.047
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
CF3Cl Methane, chlorotrifluoro- 2.834 4.740 -1.906
C6H5F Fluorobenzene 8.315 10.200 -1.885
PF3 Phosphorus trifluoride 2.563 4.414 -1.851
CH3Br methyl bromide 3.790 5.610 -1.820
C5H5N Pyridine 7.689 9.493 -1.805
CH3SCH3 Dimethyl sulfide 5.759 7.550 -1.791
PF5 Phosphorus pentafluoride 2.276 3.948 -1.671
C7H16 heptane 11.659 13.288 -1.628
C8H18 Octane 13.299 14.922 -1.623
Cl Chlorine atom 0.712 2.180 -1.468
CH2F2 Methane, difluoro- 1.751 3.200 -1.449
C6H14 Hexane 10.026 11.447 -1.421
CH3Cl Methyl chloride 3.009 4.416 -1.407
H2S Hydrogen sulfide 2.251 3.631 -1.379
H2S Hydrogen sulfide 2.251 3.631 -1.379
C2N2 Cyanogen 3.732 5.015 -1.282
C2N2 Cyanogen 3.732 5.015 -1.282
SO2 Sulfur dioxide 2.622 3.882 -1.260
CH3OCH3 Dimethyl ether 3.913 5.160 -1.246
HCl Hydrogen chloride 1.282 2.515 -1.232
SiH4 Silane 3.599 4.777 -1.178
C5H12 Pentane 8.404 9.579 -1.175
CH3CH2OH Ethanol 3.947 5.112 -1.166
CF4 Carbon tetrafluoride 1.664 2.824 -1.160
Ar Argon atom 0.513 1.664 -1.151
HCOOH Formic acid 2.249 3.319 -1.071
C2H2 Acetylene 2.420 3.487 -1.066
CH3COCH3 Acetone 5.047 6.096 -1.049
C3H6 Cyclopropane 4.615 5.640 -1.025
NO2 Nitrogen dioxide 1.893 2.910 -1.018
N2O Nitrous oxide 2.000 2.998 -0.998
N2O Nitrous oxide 2.000 2.998 -0.998
N(CH3)3 Trimethylamine 6.131 7.076 -0.945
CH3CH2CH2CH3 Butane 6.749 7.688 -0.939
CH3NHCH3 Dimethylamine 4.511 5.447 -0.936
C2H4 Ethylene 3.266 4.188 -0.922
CH3CH2CH2CH3 Butane 6.796 7.688 -0.892
H2CO Formaldehyde 1.901 2.770 -0.869
H2CO Formaldehyde 1.901 2.770 -0.869
CH3NH2 methyl amine 2.895 3.754 -0.859
CH3NH2 methyl amine 2.895 3.754 -0.859
PH3 Phosphine 3.378 4.237 -0.858
PH3 Phosphine 3.378 4.237 -0.858
CO2 Carbon dioxide 1.699 2.507 -0.808
NH3 Ammonia 1.318 2.103 -0.785
NH3 Ammonia 1.318 2.103 -0.785
CH2CCH2 allene 4.919 5.690 -0.771
HCN Hydrogen cyanide 1.825 2.593 -0.768
HCN Hydrogen cyanide 1.825 2.593 -0.768
SiF4 Silicon tetrafluoride 1.931 2.697 -0.766
CH3CHO Acetaldehyde 3.517 4.278 -0.761
CH3OH Methyl alcohol 2.322 3.081 -0.759
CH3OH Methyl alcohol 2.322 3.081 -0.759
C3H8 Propane 5.192 5.921 -0.730
H2O Water 0.797 1.501 -0.704
CH3F Methyl fluoride 1.838 2.540 -0.702
C2H6 Ethane 3.527 4.226 -0.699
O2 Oxygen diatomic 0.907 1.562 -0.655
C2H6 Ethane 3.584 4.226 -0.643
NO Nitric oxide 1.085 1.698 -0.613
NO Nitric oxide 1.085 1.698 -0.613
H Hydrogen atom 0.087 0.667 -0.580
CO Carbon monoxide 1.385 1.953 -0.568
C Carbon atom 1.222 1.760 -0.538
CO Carbon monoxide 1.429 1.953 -0.525
CO Carbon monoxide 1.429 1.953 -0.525
O2 Oxygen diatomic 1.052 1.562 -0.510
O2 Oxygen diatomic 1.052 1.562 -0.510
O Oxygen atom 0.295 0.802 -0.507
CH4 Methane 1.955 2.448 -0.493
CH4 Methane 1.955 2.448 -0.493
B Boron atom 2.557 3.030 -0.473
N2 Nitrogen diatomic 1.242 1.710 -0.468
N2 Nitrogen diatomic 1.242 1.710 -0.468
N Nitrogen atom 0.667 1.100 -0.433
F Fluorine atom 0.150 0.557 -0.407
HD Deuterium hydride 0.432 0.791 -0.359
H2 Hydrogen diatomic 0.432 0.787 -0.356
H2 Hydrogen diatomic 0.432 0.787 -0.356
D2 Deuterium diatomic 0.432 0.783 -0.352
H2+ Hydrogen cation 0.323 0.469 -0.147
He Helium atom 0.094 0.208 -0.114
Li Lithium atom 25.138 24.330 0.808
Be Beryllium atom 6.570 5.600 0.970
Be Beryllium atom 6.570 5.600 0.970
Na Sodium atom 27.991 24.110 3.882