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 PBEPBE/6-31G*

species name calculated experimental difference
NaLi lithium sodium 32.307 39.999 -7.692
PCl3 Phosphorus trichloride 7.985 10.634 -2.648
CS2 Carbon disulfide 6.259 8.749 -2.489
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
Cl2 Chlorine diatomic 2.701 4.610 -1.909
Cl2 Chlorine diatomic 2.701 4.610 -1.909
C5H5N Pyridine 7.666 9.493 -1.827
CH3SCH3 Dimethyl sulfide 5.743 7.550 -1.808
Br2 Bromine diatomic 4.728 6.431 -1.703
CFCl3 Trichloromonofluoromethane 6.262 7.931 -1.669
CH3Br methyl bromide 3.984 5.610 -1.626
BrCN Cyanogen bromide 4.238 5.824 -1.586
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.568
C7H16 heptane 11.723 13.288 -1.565
C8H18 Octane 13.417 14.922 -1.505
H2S Hydrogen sulfide 2.194 3.631 -1.437
H2S Hydrogen sulfide 2.194 3.631 -1.437
H2S Hydrogen sulfide 2.194 3.631 -1.436
C6H14 Hexane 10.040 11.447 -1.407
CH3Cl Methyl chloride 3.019 4.416 -1.396
HBr hydrogen bromide 2.244 3.616 -1.372
CF3Cl Methane, chlorotrifluoro- 3.398 4.740 -1.342
SiH4 Silane 3.473 4.777 -1.305
C2H2 Acetylene 2.189 3.487 -1.298
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
HCl Hydrogen chloride 1.271 2.515 -1.243
C5H12 Pentane 8.369 9.579 -1.209
C2H4 Ethylene 2.993 4.188 -1.194
CH2F2 Methane, difluoro- 2.033 3.200 -1.167
C3H6 Cyclopropane 4.476 5.640 -1.164
PH3 Phosphine 3.107 4.237 -1.130
PH3 Phosphine 3.107 4.237 -1.130
CH2CCH2 allene 4.602 5.690 -1.088
CH3OCH3 Dimethyl ether 4.081 5.160 -1.079
CH3CH2OH Ethanol 4.045 5.112 -1.068
CH3CH2CH2CH3 Butane 6.665 7.688 -1.023
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
CH3CH2CH2CH3 Butane 6.720 7.688 -0.968
SO2 Sulfur dioxide 2.962 3.882 -0.920
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
CH3COCH3 Acetone 5.203 6.096 -0.893
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NH2 methyl amine 2.913 3.754 -0.840
CH3NH2 methyl amine 2.913 3.754 -0.840
C3H8 Propane 5.088 5.921 -0.833
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
C2H6 Ethane 3.399 4.226 -0.828
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
N(CH3)3 Trimethylamine 6.277 7.076 -0.799
HCOOH Formic acid 2.529 3.319 -0.790
H2CO Formaldehyde 2.008 2.770 -0.761
PF5 Phosphorus pentafluoride 3.190 3.948 -0.758
C2H6 Ethane 3.474 4.226 -0.752
CF4 Carbon tetrafluoride 2.116 2.824 -0.709
H2O Water 0.796 1.501 -0.705
CH3OH Methyl alcohol 2.407 3.081 -0.674
CH3OH Methyl alcohol 2.407 3.081 -0.674
CH3CHO Acetaldehyde 3.655 4.278 -0.623
CO2 Carbon dioxide 1.908 2.507 -0.599
CH4 Methane 1.866 2.448 -0.582
CH4 Methane 1.866 2.448 -0.582
CH3F Methyl fluoride 1.962 2.540 -0.578
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
CO Carbon monoxide 1.647 1.953 -0.306
SiF4 Silicon tetrafluoride 2.720 2.697 0.023