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 TPSSh/cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 35.410 39.999 -4.589
CS2 Carbon disulfide 6.963 8.749 -1.786
PCl3 Phosphorus trichloride 8.850 10.634 -1.783
Cl2 Chlorine diatomic 3.385 4.610 -1.225
CCl4 Carbon tetrachloride 8.812 10.002 -1.190
Br2 Bromine diatomic 5.256 6.431 -1.176
BrCN Cyanogen bromide 4.687 5.824 -1.137
PF3 Phosphorus trifluoride 3.321 4.414 -1.093
CH3Br methyl bromide 4.546 5.610 -1.064
HBr hydrogen bromide 2.581 3.616 -1.034
CH3SCH3 Dimethyl sulfide 6.601 7.550 -0.949
CH2F2 Methane, difluoro- 2.263 3.200 -0.937
CF2Cl2 difluorodichloromethane 5.458 6.370 -0.913
CF3Cl Methane, chlorotrifluoro- 3.846 4.740 -0.894
H2S Hydrogen sulfide 2.770 3.631 -0.860
C5H5N Pyridine 8.643 9.493 -0.850
CFCl3 Trichloromonofluoromethane 7.122 7.931 -0.809
C6H5F Fluorobenzene 9.394 10.200 -0.806
CH3Cl Methyl chloride 3.648 4.416 -0.768
HCl Hydrogen chloride 1.770 2.515 -0.745
NO2 Nitrogen dioxide 2.220 2.910 -0.691
SO2 Sulfur dioxide 3.200 3.882 -0.682
C2H2 Acetylene 2.877 3.487 -0.610
PF5 Phosphorus pentafluoride 3.342 3.948 -0.606
N2O Nitrous oxide 2.396 2.998 -0.601
C2H4 Ethylene 3.592 4.188 -0.596
C2N2 Cyanogen 4.446 5.015 -0.569
C3H6 Cyclopropane 5.104 5.640 -0.536
CH3CH2OH Ethanol 4.616 5.112 -0.497
O2 Oxygen diatomic 1.066 1.562 -0.496
CH3OCH3 Dimethyl ether 4.675 5.160 -0.485
CF4 Carbon tetrafluoride 2.354 2.824 -0.471
H2CO Formaldehyde 2.302 2.770 -0.468
NH3 Ammonia 1.662 2.103 -0.441
HCOOH Formic acid 2.883 3.319 -0.436
HCN Hydrogen cyanide 2.160 2.593 -0.433
H2O Water 1.071 1.501 -0.430
O2 Oxygen diatomic 1.139 1.562 -0.423
SiH4 Silane 4.368 4.777 -0.410
NO Nitric oxide 1.294 1.698 -0.404
CO2 Carbon dioxide 2.158 2.507 -0.349
CH3NH2 methyl amine 3.420 3.754 -0.334
PH3 Phosphine 3.917 4.237 -0.320
CH2CCH2 allene 5.373 5.690 -0.317
CH3F Methyl fluoride 2.239 2.540 -0.301
CH3OH Methyl alcohol 2.807 3.081 -0.274
N2 Nitrogen diatomic 1.443 1.710 -0.267
CO Carbon monoxide 1.693 1.953 -0.261
C2H6 Ethane 4.001 4.226 -0.225
CH3COCH3 Acetone 5.879 6.096 -0.217
HD Deuterium hydride 0.574 0.791 -0.217
H2 Hydrogen diatomic 0.575 0.787 -0.212
D2 Deuterium diatomic 0.574 0.783 -0.209
CH4 Methane 2.261 2.448 -0.187
CH4 Methane 2.261 2.448 -0.187
C2H6 Ethane 4.040 4.226 -0.186
C6H14 Hexane 11.276 11.447 -0.171
C7H16 heptane 13.117 13.288 -0.170
CH3NHCH3 Dimethylamine 5.291 5.447 -0.156
C5H12 Pentane 9.438 9.579 -0.140
CH3CH2CH2CH3 Butane 7.558 7.688 -0.130
CH3CHO Acetaldehyde 4.150 4.278 -0.129
C3H8 Propane 5.828 5.921 -0.093
H2+ Hydrogen cation 0.406 0.469 -0.063
CH3CH2CH2CH3 Butane 7.626 7.688 -0.062
CO Carbon monoxide 1.933 1.953 -0.020
C8H18 Octane 14.982 14.922 0.060
N(CH3)3 Trimethylamine 7.188 7.076 0.112
CH3COCH3 Acetone 6.225 6.096 0.129
SiF4 Silicon tetrafluoride 2.939 2.697 0.242