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/aug-cc-pVTZ

species name calculated experimental difference
CS2 Carbon disulfide 8.305 8.749 -0.444
CH2F2 Methane, difluoro- 2.842 3.200 -0.358
PF3 Phosphorus trifluoride 4.185 4.414 -0.229
BrCN Cyanogen bromide 5.746 5.824 -0.077
NO2 Nitrogen dioxide 2.864 2.910 -0.047
NO2 Nitrogen dioxide 2.864 2.910 -0.047
N2O Nitrous oxide 2.966 2.998 -0.032
N2O Nitrous oxide 2.966 2.998 -0.032
C3H6 Cyclopropane 5.643 5.640 0.003
Ne Neon atom 0.390 0.381 0.009
HCN Hydrogen cyanide 2.613 2.593 0.020
HCN Hydrogen cyanide 2.613 2.593 0.020
O2 Oxygen diatomic 1.598 1.562 0.036
Cl2 Chlorine diatomic 4.647 4.610 0.037
Cl2 Chlorine diatomic 4.647 4.610 0.037
O2 Oxygen diatomic 1.598 1.562 0.037
H2CO Formaldehyde 2.811 2.770 0.042
H2O Water 1.548 1.501 0.047
H2O Water 1.548 1.501 0.047
C2H4 Ethylene 4.246 4.188 0.058
CH3Br methyl bromide 5.670 5.610 0.060
HD Deuterium hydride 0.853 0.791 0.062
H2 Hydrogen diatomic 0.853 0.787 0.065
H2 Hydrogen diatomic 0.853 0.787 0.065
D2 Deuterium diatomic 0.853 0.783 0.069
CO Carbon monoxide 2.026 1.953 0.073
C2H2 Acetylene 3.563 3.487 0.077
HBr hydrogen bromide 3.695 3.616 0.080
NO Nitric oxide 1.785 1.698 0.087
N2 Nitrogen diatomic 1.816 1.710 0.106
SO2 Sulfur dioxide 4.010 3.882 0.128
CH3Cl Methyl chloride 4.550 4.416 0.135
C2N2 Cyanogen 5.153 5.015 0.139
C2N2 Cyanogen 5.154 5.015 0.139
HCl Hydrogen chloride 2.655 2.515 0.141
CO2 Carbon dioxide 2.648 2.507 0.141
CH3SCH3 Dimethyl sulfide 7.701 7.550 0.151
CH3F Methyl fluoride 2.696 2.540 0.156
H2S Hydrogen sulfide 3.796 3.631 0.166
H2S Hydrogen sulfide 3.797 3.631 0.167
CH4 Methane 2.621 2.448 0.173
CH4 Methane 2.621 2.448 0.173
NH3 Ammonia 2.280 2.103 0.177
NH3 Ammonia 2.280 2.103 0.177
CH3CH2OH Ethanol 5.305 5.112 0.193
PCl3 Phosphorus trichloride 10.850 10.634 0.216
CH3OCH3 Dimethyl ether 5.383 5.160 0.223
C2H6 Ethane 4.456 4.226 0.230
SiH4 Silane 5.012 4.777 0.234
C2H6 Ethane 4.478 4.226 0.252
HCOOH Formic acid 3.578 3.319 0.258
CH3OH Methyl alcohol 3.372 3.081 0.292
CH3OH Methyl alcohol 3.373 3.081 0.292
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.344
Br2 Bromine diatomic 6.829 6.431 0.398
C3H8 Propane 6.395 5.921 0.473
PH3 Phosphine 4.743 4.237 0.506
CH2CCH2 allene 6.253 5.690 0.563
CH3CHO Acetaldehyde 4.846 4.278 0.568
CF2Cl2 difluorodichloromethane 6.960 6.370 0.590
CH3COCH3 Acetone 6.686 6.096 0.590
CH3COCH3 Acetone 6.687 6.096 0.591
CH3CH2CH2CH3 Butane 8.330 7.688 0.642
CH3NHCH3 Dimethylamine 6.113 5.447 0.666
CO Carbon monoxide 2.690 1.953 0.737
N(CH3)3 Trimethylamine 8.225 7.076 1.150