National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBEPBE/6-31+G**

species name calculated experimental difference
NaLi lithium sodium 32.918 39.999 -7.081
CS2 Carbon disulfide 7.010 8.749 -1.739
PCl3 Phosphorus trichloride 9.203 10.634 -1.431
Cl2 Chlorine diatomic 3.218 4.610 -1.392
Cl2 Chlorine diatomic 3.218 4.610 -1.392
Br2 Bromine diatomic 5.420 6.431 -1.011
HBr hydrogen bromide 2.619 3.616 -0.997
CH3Br methyl bromide 4.623 5.610 -0.987
H2S Hydrogen sulfide 2.685 3.631 -0.946
H2S Hydrogen sulfide 2.685 3.631 -0.946
SiH4 Silane 3.873 4.777 -0.904
HCl Hydrogen chloride 1.614 2.515 -0.901
CH3Cl Methyl chloride 3.517 4.416 -0.899
BrCN Cyanogen bromide 4.952 5.824 -0.872
CH3SCH3 Dimethyl sulfide 6.704 7.550 -0.846
CH2F2 Methane, difluoro- 2.458 3.200 -0.742
PH3 Phosphine 3.553 4.237 -0.684
PH3 Phosphine 3.553 4.237 -0.684
CCl4 Carbon tetrachloride 9.386 10.002 -0.616
C2H2 Acetylene 2.927 3.487 -0.560
PF3 Phosphorus trifluoride 3.857 4.414 -0.558
CF2Cl2 difluorodichloromethane 5.916 6.370 -0.455
CF3Cl Methane, chlorotrifluoro- 4.286 4.740 -0.455
C2H4 Ethylene 3.737 4.188 -0.451
C3H6 Cyclopropane 5.191 5.640 -0.449
CH3CH2OH Ethanol 4.671 5.112 -0.441
CH3OCH3 Dimethyl ether 4.725 5.160 -0.435
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
H2 Hydrogen diatomic 0.379 0.787 -0.408
NH3 Ammonia 1.695 2.103 -0.408
NH3 Ammonia 1.695 2.103 -0.408
H2O Water 1.095 1.501 -0.406
D2 Deuterium diatomic 0.379 0.783 -0.404
H2CO Formaldehyde 2.371 2.770 -0.399
C2H6 Ethane 3.830 4.226 -0.396
HCN Hydrogen cyanide 2.210 2.593 -0.383
HCN Hydrogen cyanide 2.210 2.593 -0.383
C2N2 Cyanogen 4.654 5.015 -0.360
C2N2 Cyanogen 4.654 5.015 -0.360
CH4 Methane 2.088 2.448 -0.360
CH4 Methane 2.088 2.448 -0.360
N2O Nitrous oxide 2.651 2.998 -0.346
N2O Nitrous oxide 2.651 2.998 -0.346
NO2 Nitrogen dioxide 2.581 2.910 -0.329
C2H6 Ethane 3.898 4.226 -0.328
CFCl3 Trichloromonofluoromethane 7.637 7.931 -0.294
CH3NH2 methyl amine 3.460 3.754 -0.293
CH3NH2 methyl amine 3.460 3.754 -0.293
CH3F Methyl fluoride 2.249 2.540 -0.291
CH3OH Methyl alcohol 2.818 3.081 -0.263
CH3OH Methyl alcohol 2.818 3.081 -0.262
O2 Oxygen diatomic 1.331 1.562 -0.231
O2 Oxygen diatomic 1.331 1.562 -0.231
SO2 Sulfur dioxide 3.665 3.882 -0.217
NO Nitric oxide 1.489 1.698 -0.209
NO Nitric oxide 1.489 1.698 -0.209
CO2 Carbon dioxide 2.311 2.507 -0.197
C5H5N Pyridine 9.305 9.493 -0.188
H2+ Hydrogen cation 0.314 0.469 -0.156
C3H8 Propane 5.776 5.921 -0.146
HCOOH Formic acid 3.203 3.319 -0.116
CO Carbon monoxide 1.837 1.953 -0.116
CO Carbon monoxide 1.837 1.953 -0.116
CH3CH2CH2CH3 Butane 7.578 7.688 -0.110
N2 Nitrogen diatomic 1.603 1.710 -0.107
N2 Nitrogen diatomic 1.603 1.710 -0.107
C5H12 Pentane 9.478 9.579 -0.101
C6H14 Hexane 11.348 11.447 -0.099
CH2CCH2 allene 5.611 5.690 -0.079
C7H16 heptane 13.222 13.288 -0.065
CH3CH2CH2CH3 Butane 7.623 7.688 -0.065
CH3NHCH3 Dimethylamine 5.417 5.447 -0.030
CF4 Carbon tetrafluoride 2.798 2.824 -0.026
PF5 Phosphorus pentafluoride 3.991 3.948 0.043
CH3COCH3 Acetone 6.197 6.096 0.100
CH3CHO Acetaldehyde 4.388 4.278 0.110
C8H18 Octane 15.106 14.922 0.183
CO Carbon monoxide 2.252 1.953 0.299
N(CH3)3 Trimethylamine 7.502 7.076 0.426
SiF4 Silicon tetrafluoride 3.356 2.697 0.659