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/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 36.353 39.999 -3.647
PCl3 Phosphorus trichloride 7.864 10.634 -2.769
PCl3 Phosphorus trichloride 7.864 10.634 -2.769
CCl4 Carbon tetrachloride 8.090 10.002 -1.912
CS2 Carbon disulfide 6.859 8.749 -1.890
C7H16 heptane 11.637 13.288 -1.650
C7H16 heptane 11.637 13.288 -1.650
C8H18 Octane 13.273 14.922 -1.649
Cl2 Chlorine diatomic 3.095 4.610 -1.515
Cl2 Chlorine diatomic 3.095 4.610 -1.515
CH3SCH3 Dimethyl sulfide 6.086 7.550 -1.464
C6H14 Hexane 10.008 11.447 -1.440
BrCN Cyanogen bromide 4.402 5.824 -1.422
SiH4 Silane 3.381 4.777 -1.397
CFCl3 Trichloromonofluoromethane 6.537 7.931 -1.394
CFCl3 Trichloromonofluoromethane 6.537 7.931 -1.394
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
PF3 Phosphorus trifluoride 3.119 4.414 -1.295
PF3 Phosphorus trifluoride 3.119 4.414 -1.295
CH3Br methyl bromide 4.327 5.610 -1.283
CF3Cl Methane, chlorotrifluoro- 3.527 4.740 -1.213
CF3Cl Methane, chlorotrifluoro- 3.527 4.740 -1.213
C5H12 Pentane 8.386 9.579 -1.192
HBr hydrogen bromide 2.437 3.616 -1.178
CH2F2 Methane, difluoro- 2.024 3.200 -1.176
CH2F2 Methane, difluoro- 2.024 3.200 -1.176
Br2 Bromine diatomic 5.267 6.431 -1.164
CH3Cl Methyl chloride 3.254 4.416 -1.162
CH3Cl Methyl chloride 3.254 4.416 -1.162
H2S Hydrogen sulfide 2.480 3.631 -1.150
H2S Hydrogen sulfide 2.481 3.631 -1.150
H2S Hydrogen sulfide 2.481 3.631 -1.150
CH3OCH3 Dimethyl ether 4.043 5.160 -1.116
CH3OCH3 Dimethyl ether 4.044 5.160 -1.116
CH3CH2OH Ethanol 4.050 5.112 -1.062
CH3CH2OH Ethanol 4.051 5.112 -1.062
HCl Hydrogen chloride 1.470 2.515 -1.045
PF5 Phosphorus pentafluoride 2.937 3.948 -1.011
PF5 Phosphorus pentafluoride 2.937 3.948 -1.011
C5H5N Pyridine 8.517 9.493 -0.976
C5H5N Pyridine 8.517 9.493 -0.976
C2N2 Cyanogen 4.041 5.015 -0.973
C2N2 Cyanogen 4.041 5.015 -0.973
C6H5F Fluorobenzene 9.235 10.200 -0.965
CH3CH2CH2CH3 Butane 6.736 7.688 -0.952
Ar Argon atom 0.722 1.664 -0.942
C3H6 Cyclopropane 4.705 5.640 -0.935
C3H6 Cyclopropane 4.705 5.640 -0.935
PH3 Phosphine 3.315 4.237 -0.921
PH3 Phosphine 3.315 4.237 -0.921
PH3 Phosphine 3.315 4.237 -0.921
CH3CH2CH2CH3 Butane 6.770 7.688 -0.918
CH3CH2CH2CH3 Butane 6.770 7.688 -0.918
CH3COCH3 Acetone 5.279 6.096 -0.818
CH3COCH3 Acetone 5.279 6.096 -0.818
SO2 Sulfur dioxide 3.070 3.882 -0.813
SO2 Sulfur dioxide 3.070 3.882 -0.813
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
C2H2 Acetylene 2.726 3.487 -0.761
C3H8 Propane 5.164 5.921 -0.757
C3H8 Propane 5.164 5.921 -0.757
HCOOH Formic acid 2.567 3.319 -0.752
HCOOH Formic acid 2.567 3.319 -0.752
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
CH3NH2 methyl amine 3.020 3.754 -0.733
CH3NH2 methyl amine 3.020 3.754 -0.733
CH3NH2 methyl amine 3.020 3.754 -0.733
C2H6 Ethane 3.496 4.226 -0.731
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
NH3 Ammonia 1.421 2.103 -0.681
NH3 Ammonia 1.422 2.103 -0.681
NH3 Ammonia 1.422 2.103 -0.681
C2H6 Ethane 3.548 4.226 -0.678
C2H6 Ethane 3.548 4.226 -0.678
N2O Nitrous oxide 2.328 2.998 -0.670
N2O Nitrous oxide 2.328 2.998 -0.670
CF4 Carbon tetrafluoride 2.178 2.824 -0.647
CH3OH Methyl alcohol 2.439 3.081 -0.642
CH3OH Methyl alcohol 2.439 3.081 -0.641
CH3OH Methyl alcohol 2.439 3.081 -0.641
H Hydrogen atom 0.038 0.667 -0.629
NO2 Nitrogen dioxide 2.291 2.910 -0.619
NO2 Nitrogen dioxide 2.291 2.910 -0.619
H2O Water 0.887 1.501 -0.614
H2O Water 0.887 1.501 -0.614
C2H4 Ethylene 3.593 4.188 -0.594
C2H4 Ethylene 3.593 4.188 -0.594
HCN Hydrogen cyanide 2.005 2.593 -0.588
HCN Hydrogen cyanide 2.005 2.593 -0.588
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CO2 Carbon dioxide 1.962 2.507 -0.545
CH4 Methane 1.930 2.448 -0.518
CH4 Methane 1.930 2.448 -0.518
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
C Carbon atom 1.365 1.760 -0.395
O2 Oxygen diatomic 1.176 1.562 -0.386
NO Nitric oxide 1.316 1.698 -0.382
NO Nitric oxide 1.316 1.698 -0.382
O Oxygen atom 0.440 0.802 -0.362
CO Carbon monoxide 1.597 1.953 -0.356
CO Carbon monoxide 1.597 1.953 -0.356
Li Lithium atom 23.977 24.330 -0.353
CH2CCH2 allene 5.355 5.690 -0.335
CO Carbon monoxide 1.625 1.953 -0.328
N Nitrogen atom 0.775 1.100 -0.325
N2 Nitrogen diatomic 1.437 1.710 -0.273
N2 Nitrogen diatomic 1.437 1.710 -0.273
F Fluorine atom 0.308 0.557 -0.249
O2 Oxygen diatomic 1.320 1.562 -0.242
O2 Oxygen diatomic 1.320 1.562 -0.242
SiF4 Silicon tetrafluoride 2.463 2.697 -0.234
B Boron atom 2.806 3.030 -0.224
H2+ Hydrogen cation 0.303 0.469 -0.166
He Helium atom 0.057 0.208 -0.151
Ne Neon atom 0.239 0.381 -0.142
Ne Neon atom 0.239 0.381 -0.142
Be Beryllium atom 6.792 5.600 1.192
Be Beryllium atom 6.792 5.600 1.192
Na Sodium atom 27.816 24.110 3.706