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 MP2/6-31G

species name calculated experimental difference
O2 Oxygen diatomic -3.941 1.562 -5.502
O2 Oxygen diatomic -3.941 1.562 -5.502
CCl4 Carbon tetrachloride 6.996 10.002 -3.006
C6H5F Fluorobenzene 7.866 10.200 -2.334
CFCl3 Trichloromonofluoromethane 5.655 7.931 -2.276
C5H5N Pyridine 7.301 9.493 -2.193
PCl3 Phosphorus trichloride 8.506 10.634 -2.128
CF2Cl2 difluorodichloromethane 4.270 6.370 -2.101
Cl2 Chlorine diatomic 2.562 4.610 -2.048
CS2 Carbon disulfide 6.716 8.749 -2.033
CH3SCH3 Dimethyl sulfide 5.600 7.550 -1.950
C6H14 Hexane 9.506 11.447 -1.942
CF3Cl Methane, chlorotrifluoro- 2.932 4.740 -1.809
NO2 Nitrogen dioxide 1.229 2.910 -1.681
C5H12 Pentane 7.944 9.579 -1.634
CH3Cl Methyl chloride 2.851 4.416 -1.565
H2S Hydrogen sulfide 2.093 3.631 -1.537
H2S Hydrogen sulfide 2.093 3.631 -1.537
C2H2 Acetylene 1.960 3.487 -1.527
HCl Hydrogen chloride 1.017 2.515 -1.498
C2N2 Cyanogen 3.528 5.015 -1.487
C2N2 Cyanogen 3.528 5.015 -1.487
PF3 Phosphorus trifluoride 2.941 4.414 -1.473
CH2F2 Methane, difluoro- 1.747 3.200 -1.453
CH2CCH2 allene 4.242 5.690 -1.448
SiH4 Silane 3.343 4.777 -1.434
Ar Argon atom 0.237 1.664 -1.428
C2H4 Ethylene 2.783 4.188 -1.405
C3H6 Cyclopropane 4.307 5.640 -1.333
CH3CH2OH Ethanol 3.787 5.112 -1.325
CH3OCH3 Dimethyl ether 3.838 5.160 -1.322
CH3CH2CH2CH3 Butane 6.398 7.688 -1.290
CH3COCH3 Acetone 4.885 6.096 -1.212
NO Nitric oxide 0.514 1.698 -1.184
NO Nitric oxide 0.514 1.698 -1.184
N(CH3)3 Trimethylamine 5.912 7.076 -1.164
PH3 Phosphine 3.093 4.237 -1.144
PH3 Phosphine 3.093 4.237 -1.144
CH3NHCH3 Dimethylamine 4.306 5.447 -1.142
NH3 Ammonia 1.015 2.103 -1.087
NH3 Ammonia 1.015 2.103 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
CF4 Carbon tetrafluoride 1.759 2.824 -1.066
C3H8 Propane 4.863 5.921 -1.059
HCOOH Formic acid 2.351 3.319 -0.968
H2CO Formaldehyde 1.810 2.770 -0.959
HCN Hydrogen cyanide 1.644 2.593 -0.949
CH3CHO Acetaldehyde 3.387 4.278 -0.891
C2H6 Ethane 3.339 4.226 -0.887
H2O Water 0.647 1.501 -0.854
CH3OH Methyl alcohol 2.229 3.081 -0.852
PF5 Phosphorus pentafluoride 3.108 3.948 -0.839
N2O Nitrous oxide 2.227 2.998 -0.771
N2O Nitrous oxide 2.227 2.998 -0.771
CH3F Methyl fluoride 1.773 2.540 -0.767
Be Beryllium atom 4.889 5.600 -0.711
Be Beryllium atom 4.889 5.600 -0.711
C Carbon atom 1.065 1.760 -0.695
SO2 Sulfur dioxide 3.205 3.882 -0.678
CH4 Methane 1.797 2.448 -0.651
CH4 Methane 1.797 2.448 -0.651
O Oxygen atom 0.243 0.802 -0.559
CO2 Carbon dioxide 1.990 2.507 -0.517
N2 Nitrogen diatomic 1.198 1.710 -0.512
CO Carbon monoxide 1.450 1.953 -0.503
CO Carbon monoxide 1.450 1.953 -0.503
F Fluorine atom 0.093 0.557 -0.464
N Nitrogen atom 0.642 1.100 -0.458
SiF4 Silicon tetrafluoride 2.333 2.697 -0.364
Ne Neon atom 0.035 0.381 -0.346
Ne Neon atom 0.035 0.381 -0.346
Li Lithium atom 25.069 24.330 0.739
Na Sodium atom 32.442 24.110 8.333