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 TPSSh/6-31G*

species name calculated experimental difference
NaLi lithium sodium 34.593 39.999 -5.406
PCl3 Phosphorus trichloride 7.703 10.634 -2.930
CS2 Carbon disulfide 6.214 8.749 -2.535
CCl4 Carbon tetrachloride 7.508 10.002 -2.495
C6H5F Fluorobenzene 8.238 10.200 -1.962
C5H5N Pyridine 7.538 9.493 -1.955
Cl2 Chlorine diatomic 2.692 4.610 -1.918
CH3SCH3 Dimethyl sulfide 5.655 7.550 -1.895
CFCl3 Trichloromonofluoromethane 6.102 7.931 -1.828
C7H16 heptane 11.482 13.288 -1.806
C8H18 Octane 13.137 14.922 -1.785
Br2 Bromine diatomic 4.713 6.431 -1.718
CF2Cl2 difluorodichloromethane 4.682 6.370 -1.689
BrCN Cyanogen bromide 4.172 5.824 -1.652
CH3Br methyl bromide 3.959 5.610 -1.651
C6H14 Hexane 9.843 11.447 -1.605
SiH4 Silane 3.302 4.777 -1.476
H2S Hydrogen sulfide 2.166 3.631 -1.465
CF3Cl Methane, chlorotrifluoro- 3.309 4.740 -1.432
CH3Cl Methyl chloride 2.986 4.416 -1.430
PF3 Phosphorus trifluoride 3.022 4.414 -1.393
HBr hydrogen bromide 2.226 3.616 -1.390
C5H12 Pentane 8.211 9.579 -1.368
C2H2 Acetylene 2.165 3.487 -1.322
HCl Hydrogen chloride 1.254 2.515 -1.260
CH2F2 Methane, difluoro- 1.969 3.200 -1.231
C2H4 Ethylene 2.965 4.188 -1.222
C3H6 Cyclopropane 4.422 5.640 -1.218
PH3 Phosphine 3.039 4.237 -1.198
CH3OCH3 Dimethyl ether 3.972 5.160 -1.188
CH3CH2OH Ethanol 3.956 5.112 -1.156
CH2CCH2 allene 4.543 5.690 -1.147
CH3CH2CH2CH3 Butane 6.550 7.688 -1.138
CH3CH2CH2CH3 Butane 6.601 7.688 -1.087
C2N2 Cyanogen 3.933 5.015 -1.081
CH3COCH3 Acetone 5.087 6.096 -1.009
SO2 Sulfur dioxide 2.903 3.882 -0.980
N(CH3)3 Trimethylamine 6.115 7.076 -0.961
CH3NHCH3 Dimethylamine 4.496 5.447 -0.951
PF5 Phosphorus pentafluoride 3.033 3.948 -0.915
C3H8 Propane 5.007 5.921 -0.914
NO2 Nitrogen dioxide 2.002 2.910 -0.908
CH3NH2 methyl amine 2.858 3.754 -0.896
HCOOH Formic acid 2.450 3.319 -0.869
C2H6 Ethane 3.361 4.226 -0.865
NH3 Ammonia 1.247 2.103 -0.856
N2O Nitrous oxide 2.151 2.998 -0.847
HCN Hydrogen cyanide 1.765 2.593 -0.829
H2CO Formaldehyde 1.959 2.770 -0.811
C2H6 Ethane 3.432 4.226 -0.794
CF4 Carbon tetrafluoride 2.057 2.824 -0.767
CH3COCH3 Acetone 5.352 6.096 -0.744
CH3OH Methyl alcohol 2.354 3.081 -0.726
H2O Water 0.781 1.501 -0.720
CH3CHO Acetaldehyde 3.564 4.278 -0.714
CO2 Carbon dioxide 1.876 2.507 -0.631
CH3F Methyl fluoride 1.916 2.540 -0.623
CH4 Methane 1.849 2.448 -0.599
CH4 Methane 1.849 2.448 -0.599
O2 Oxygen diatomic 0.978 1.562 -0.584
NO Nitric oxide 1.140 1.698 -0.558
CO Carbon monoxide 1.427 1.953 -0.526
O2 Oxygen diatomic 1.045 1.562 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
CO Carbon monoxide 1.610 1.953 -0.343
SiF4 Silicon tetrafluoride 2.573 2.697 -0.124