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-pVDZ

species name calculated experimental difference
CS2 Carbon disulfide 8.185 8.749 -0.563
CH2F2 Methane, difluoro- 2.805 3.200 -0.395
BrCN Cyanogen bromide 5.617 5.824 -0.207
HBr hydrogen bromide 3.411 3.616 -0.205
PF3 Phosphorus trifluoride 4.212 4.414 -0.202
Cl2 Chlorine diatomic 4.437 4.610 -0.173
Cl2 Chlorine diatomic 4.437 4.610 -0.173
CH3Br methyl bromide 5.465 5.610 -0.145
NO2 Nitrogen dioxide 2.804 2.910 -0.106
Ne Neon atom 0.317 0.381 -0.064
N2O Nitrous oxide 2.936 2.998 -0.062
N2O Nitrous oxide 2.936 2.998 -0.062
O2 Oxygen diatomic 1.520 1.562 -0.042
O2 Oxygen diatomic 1.520 1.562 -0.042
HCl Hydrogen chloride 2.491 2.515 -0.023
H2O Water 1.492 1.501 -0.010
H2O Water 1.492 1.501 -0.010
HCN Hydrogen cyanide 2.593 2.593 -0.000
HCN Hydrogen cyanide 2.593 2.593 0.000
H2CO Formaldehyde 2.776 2.770 0.006
Br2 Bromine diatomic 6.443 6.431 0.012
H2S Hydrogen sulfide 3.646 3.631 0.016
H2S Hydrogen sulfide 3.646 3.631 0.016
NO Nitric oxide 1.719 1.698 0.021
CH3Cl Methyl chloride 4.440 4.416 0.024
C3H6 Cyclopropane 5.684 5.640 0.044
C2H2 Acetylene 3.532 3.487 0.045
CO Carbon monoxide 2.001 1.953 0.048
HD Deuterium hydride 0.840 0.791 0.049
H2 Hydrogen diatomic 0.840 0.787 0.052
H2 Hydrogen diatomic 0.840 0.787 0.052
D2 Deuterium diatomic 0.840 0.783 0.057
C2H4 Ethylene 4.259 4.188 0.071
CO2 Carbon dioxide 2.601 2.507 0.093
N2 Nitrogen diatomic 1.807 1.710 0.097
PCl3 Phosphorus trichloride 10.754 10.634 0.120
CH3SCH3 Dimethyl sulfide 7.673 7.550 0.123
NH3 Ammonia 2.228 2.103 0.126
NH3 Ammonia 2.229 2.103 0.126
CF3Cl Methane, chlorotrifluoro- 4.873 4.740 0.133
CH3F Methyl fluoride 2.673 2.540 0.133
C2N2 Cyanogen 5.162 5.015 0.147
C2N2 Cyanogen 5.162 5.015 0.147
SO2 Sulfur dioxide 4.055 3.882 0.172
CH4 Methane 2.628 2.448 0.180
CH4 Methane 2.628 2.448 0.180
CF4 Carbon tetrafluoride 3.026 2.824 0.201
CH3CH2OH Ethanol 5.315 5.112 0.202
HCOOH Formic acid 3.549 3.319 0.229
CH3OCH3 Dimethyl ether 5.404 5.160 0.244
C2H6 Ethane 4.485 4.226 0.259
SiH4 Silane 5.052 4.777 0.275
C2H6 Ethane 4.502 4.226 0.276
CH3OH Methyl alcohol 3.359 3.081 0.278
CH3OH Methyl alcohol 3.359 3.081 0.278
CH3NH2 methyl amine 4.086 3.754 0.333
CH3NH2 methyl amine 4.086 3.754 0.333
C5H5N Pyridine 9.828 9.493 0.335
CF2Cl2 difluorodichloromethane 6.802 6.370 0.431
PH3 Phosphine 4.695 4.237 0.458
PF5 Phosphorus pentafluoride 4.413 3.948 0.466
C3H8 Propane 6.442 5.921 0.521
CH3CHO Acetaldehyde 4.858 4.278 0.580
CH2CCH2 allene 6.286 5.690 0.596
CH3COCH3 Acetone 6.725 6.096 0.628
CO Carbon monoxide 2.583 1.953 0.630
CCl4 Carbon tetrachloride 10.691 10.002 0.689
CH3NHCH3 Dimethylamine 6.136 5.447 0.689
CH3CH2CH2CH3 Butane 8.392 7.688 0.704
C5H12 Pentane 10.356 9.579 0.777
CFCl3 Trichloromonofluoromethane 8.753 7.931 0.822
C6H14 Hexane 12.344 11.447 0.896
SiF4 Silicon tetrafluoride 3.825 2.697 1.128
N(CH3)3 Trimethylamine 8.292 7.076 1.216