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 SVWN/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 31.224 39.999 -8.776
Li Lithium atom 20.594 24.330 -3.736
CS2 Carbon disulfide 6.925 8.749 -1.824
PCl3 Phosphorus trichloride 9.010 10.634 -1.624
Cl2 Chlorine diatomic 3.145 4.610 -1.465
Br2 Bromine diatomic 5.266 6.431 -1.165
CH3Br methyl bromide 4.530 5.610 -1.080
HBr hydrogen bromide 2.583 3.616 -1.032
BrCN Cyanogen bromide 4.852 5.824 -0.972
H2S Hydrogen sulfide 2.688 3.631 -0.942
CH3Cl Methyl chloride 3.489 4.416 -0.927
HCl Hydrogen chloride 1.611 2.515 -0.903
CH3SCH3 Dimethyl sulfide 6.663 7.550 -0.887
Ar Argon atom 0.795 1.664 -0.870
SiH4 Silane 3.925 4.777 -0.852
CCl4 Carbon tetrachloride 9.195 10.002 -0.807
CH2F2 Methane, difluoro- 2.422 3.200 -0.778
PH3 Phosphine 3.563 4.237 -0.674
PF3 Phosphorus trifluoride 3.748 4.414 -0.666
C2H2 Acetylene 2.892 3.487 -0.595
CF2Cl2 difluorodichloromethane 5.776 6.370 -0.594
CF3Cl Methane, chlorotrifluoro- 4.170 4.740 -0.571
C3H6 Cyclopropane 5.158 5.640 -0.482
C2H4 Ethylene 3.708 4.188 -0.480
CFCl3 Trichloromonofluoromethane 7.472 7.931 -0.459
CH3CH2OH Ethanol 4.672 5.112 -0.441
C Carbon atom 1.321 1.760 -0.439
CH3OCH3 Dimethyl ether 4.723 5.160 -0.437
C2N2 Cyanogen 4.584 5.015 -0.430
H2O Water 1.084 1.501 -0.417
NH3 Ammonia 1.690 2.103 -0.412
HCN Hydrogen cyanide 2.181 2.593 -0.412
H2CO Formaldehyde 2.362 2.770 -0.407
C2H6 Ethane 3.831 4.226 -0.396
HD Deuterium hydride 0.396 0.791 -0.395
H2 Hydrogen diatomic 0.396 0.787 -0.391
N2O Nitrous oxide 2.607 2.998 -0.390
D2 Deuterium diatomic 0.396 0.783 -0.387
B Boron atom 2.661 3.030 -0.369
CH4 Methane 2.103 2.448 -0.345
N Nitrogen atom 0.763 1.100 -0.337
C5H5N Pyridine 9.170 9.493 -0.323
C2H6 Ethane 3.907 4.226 -0.320
O Oxygen atom 0.493 0.802 -0.309
SO2 Sulfur dioxide 3.577 3.882 -0.306
CH3F Methyl fluoride 2.240 2.540 -0.300
CH3NH2 methyl amine 3.464 3.754 -0.289
CH3OH Methyl alcohol 2.810 3.081 -0.271
O2 Oxygen diatomic 1.294 1.562 -0.268
CO2 Carbon dioxide 2.267 2.507 -0.240
C6H5F Fluorobenzene 9.980 10.200 -0.220
HCOOH Formic acid 3.159 3.319 -0.160
He Helium atom 0.058 0.208 -0.151
CO Carbon monoxide 1.820 1.953 -0.133
C3H8 Propane 5.794 5.921 -0.127
CH2CCH2 allene 5.563 5.690 -0.127
CF4 Carbon tetrafluoride 2.701 2.824 -0.123
N2 Nitrogen diatomic 1.589 1.710 -0.122
PF5 Phosphorus pentafluoride 3.827 3.948 -0.121
C6H14 Hexane 11.351 11.447 -0.096
C5H12 Pentane 9.486 9.579 -0.093
CH3CH2CH2CH3 Butane 7.600 7.688 -0.088
C7H16 heptane 13.215 13.288 -0.072
CH3NHCH3 Dimethylamine 5.439 5.447 -0.008
CH3COCH3 Acetone 6.139 6.096 0.043
CH3CHO Acetaldehyde 4.371 4.278 0.093
C8H18 Octane 15.088 14.922 0.166
N(CH3)3 Trimethylamine 7.531 7.076 0.455
SiF4 Silicon tetrafluoride 3.249 2.697 0.552
Be Beryllium atom 6.397 5.600 0.797
CH3COCH3 Acetone 7.018 6.096 0.922