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 BLYP/6-311G**

species name calculated experimental difference
NaLi lithium sodium 31.348 39.999 -8.651
Na Sodium atom 20.162 24.110 -3.947
Li Lithium atom 20.436 24.330 -3.894
CS2 Carbon disulfide 6.390 8.749 -2.359
HI Hydrogen iodide 3.284 5.453 -2.169
PCl3 Phosphorus trichloride 8.590 10.634 -2.044
Cl2 Chlorine diatomic 2.740 4.610 -1.870
Cl2 Chlorine diatomic 2.742 4.610 -1.868
CCl4 Carbon tetrachloride 8.219 10.002 -1.783
BrCN Cyanogen bromide 4.156 5.824 -1.668
CH3Br methyl bromide 4.001 5.610 -1.609
CF2Cl2 difluorodichloromethane 4.898 6.370 -1.473
Cl Chlorine atom 0.726 2.180 -1.454
CFCl3 Trichloromonofluoromethane 6.532 7.931 -1.399
CF3Cl Methane, chlorotrifluoro- 3.377 4.740 -1.363
PF3 Phosphorus trifluoride 3.072 4.414 -1.342
CH3SCH3 Dimethyl sulfide 6.296 7.550 -1.254
H2S Hydrogen sulfide 2.427 3.631 -1.203
H2S Hydrogen sulfide 2.427 3.631 -1.203
CH3Cl Methyl chloride 3.232 4.416 -1.184
C5H5N Pyridine 8.317 9.493 -1.176
C6H5F Fluorobenzene 9.054 10.200 -1.146
CH2F2 Methane, difluoro- 2.054 3.200 -1.146
HCl Hydrogen chloride 1.374 2.515 -1.141
Ar Argon atom 0.525 1.664 -1.139
C2H2 Acetylene 2.498 3.487 -0.989
NO2 Nitrogen dioxide 1.993 2.910 -0.918
SO2 Sulfur dioxide 2.975 3.882 -0.907
PF5 Phosphorus pentafluoride 3.056 3.948 -0.892
C2N2 Cyanogen 4.136 5.015 -0.879
C2N2 Cyanogen 4.136 5.015 -0.879
C2H4 Ethylene 3.366 4.188 -0.822
N2O Nitrous oxide 2.180 2.998 -0.818
N2O Nitrous oxide 2.180 2.998 -0.818
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
B Boron atom 2.274 3.030 -0.756
SiH4 Silane 4.065 4.777 -0.712
C Carbon atom 1.069 1.760 -0.691
C3H6 Cyclopropane 4.958 5.640 -0.682
CH3OCH3 Dimethyl ether 4.494 5.160 -0.666
HCN Hydrogen cyanide 1.931 2.593 -0.663
HCN Hydrogen cyanide 1.931 2.593 -0.663
CH3CH2OH Ethanol 4.452 5.112 -0.661
H2CO Formaldehyde 2.141 2.770 -0.629
NH3 Ammonia 1.479 2.103 -0.623
NH3 Ammonia 1.479 2.103 -0.623
HCOOH Formic acid 2.702 3.319 -0.617
CH2CCH2 allene 5.083 5.690 -0.607
H2O Water 0.918 1.501 -0.583
O2 Oxygen diatomic 0.979 1.562 -0.583
O2 Oxygen diatomic 0.979 1.562 -0.583
CO2 Carbon dioxide 1.935 2.507 -0.572
NO Nitric oxide 1.126 1.698 -0.572
NO Nitric oxide 1.126 1.698 -0.572
PH3 Phosphine 3.683 4.237 -0.554
PH3 Phosphine 3.683 4.237 -0.554
N Nitrogen atom 0.573 1.100 -0.527
CH3NH2 methyl amine 3.227 3.754 -0.526
CH3NH2 methyl amine 3.227 3.754 -0.526
O Oxygen atom 0.286 0.802 -0.516
CH3F Methyl fluoride 2.062 2.540 -0.478
CH3OH Methyl alcohol 2.621 3.081 -0.460
CH3OH Methyl alcohol 2.621 3.081 -0.460
CO Carbon monoxide 1.536 1.953 -0.417
CO Carbon monoxide 1.536 1.953 -0.417
C2H6 Ethane 3.810 4.226 -0.416
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
F Fluorine atom 0.152 0.557 -0.405
CH3COCH3 Acetone 5.741 6.096 -0.355
CH4 Methane 2.100 2.448 -0.348
CH4 Methane 2.100 2.448 -0.348
C2H6 Ethane 3.883 4.226 -0.343
CH3NHCH3 Dimethylamine 5.111 5.447 -0.336
HD Deuterium hydride 0.457 0.791 -0.334
H2 Hydrogen diatomic 0.457 0.787 -0.331
H2 Hydrogen diatomic 0.457 0.787 -0.331
D2 Deuterium diatomic 0.457 0.783 -0.326
C6H14 Hexane 11.130 11.447 -0.317
C5H12 Pentane 9.296 9.579 -0.283
CH3CH2CH2CH3 Butane 7.418 7.688 -0.270
CH3CHO Acetaldehyde 4.022 4.278 -0.256
C3H8 Propane 5.686 5.921 -0.235
CH3CH2CH2CH3 Butane 7.484 7.688 -0.204
H2+ Hydrogen cation 0.343 0.469 -0.127
CO Carbon monoxide 1.837 1.953 -0.116
SiF4 Silicon tetrafluoride 2.583 2.697 -0.114
He Helium atom 0.095 0.208 -0.113
C8H18 Octane 14.831 14.922 -0.091
N(CH3)3 Trimethylamine 7.031 7.076 -0.045
Be Beryllium atom 6.127 5.600 0.527
Be Beryllium atom 6.127 5.600 0.527