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Comparison of polarizabilities for B3PW91/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.697    
HCCCl Chloroacetylene 5.513 6.070 -0.556
PF3 Phosphorus trifluoride 3.896 4.414 -0.518
C2H3Br vinyl bromide 7.203 7.590 -0.387
O3 Ozone 2.715 3.079 -0.364
CH3CH2Cl Ethyl chloride 6.248 6.590 -0.342
CH2CHCl Ethene, chloro- 6.098 6.410 -0.312
C2H4S Thiirane 6.598 6.910 -0.312
CH3CH(NH2)CH3 2-Propanamine 7.502 7.769 -0.268
PCl3 Phosphorus trichloride 10.372 10.634 -0.262
C3H6 Cyclopropane 5.386 5.640 -0.254
CH2Cl2 Methylene chloride 6.406 6.659 -0.253
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.269 6.499 -0.231
NH2CH2CH2CH3 1-Propanamine 7.491 7.700 -0.209
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.294 6.499 -0.205
CH3SCH3 Dimethyl sulfide 7.347 7.550 -0.203
C2H4O Ethylene oxide 4.234 4.431 -0.197
AsCl3 Arsenous trichloride 11.189 11.370 -0.182
NO2 Nitrogen dioxide 2.730 2.910 -0.181
PBr3 Phosphorus tribromide 14.205 14.380 -0.175
CH2CO Ketene 4.234 4.400 -0.166
CH3CH2NH2 Ethylamine 5.706 5.870 -0.164
N2O Nitrous oxide 2.844 2.998 -0.154
CH3Br methyl bromide 5.459 5.610 -0.151
CH3CH2OH Ethanol 4.987 5.112 -0.126
CH3CH(CH3)CH3 Isobutane 7.885 8.009 -0.124
H2CO Formaldehyde 2.645 2.770 -0.124
H2Se Hydrogen selenide 4.646 4.770 -0.124
CH3CCH propyne 5.430 5.550 -0.120
CH3OCH3 Dimethyl ether 5.041 5.160 -0.118
CH2F2 Methane, difluoro- 2.647 2.761 -0.114
CH3CH2CHO Propanal 6.244 6.350 -0.106
SO2 Sulfur dioxide 3.780 3.882 -0.103
C2N2 Cyanogen 4.914 5.015 -0.101
CCl2O Phosgene 6.692 6.790 -0.098
C2H4 Ethylene 4.096 4.188 -0.091
CH3COOH Acetic acid 5.063 5.149 -0.087
HCN Hydrogen cyanide 2.506 2.593 -0.087
Cl2 Chlorine diatomic 4.524 4.610 -0.086
H2O Water 1.428 1.501 -0.074
CHFCl2 fluorodichloromethane 6.539 6.611 -0.071
OCS Carbonyl sulfide 5.022 5.090 -0.068
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.334 8.401 -0.066
NF3 Nitrogen trifluoride 2.754 2.810 -0.056
CH3CH2SH ethanethiol 7.324 7.380 -0.055
C2H2 Acetylene 3.439 3.487 -0.048
CH2Br2 dibromomethane 8.634 8.680 -0.046
HBr hydrogen bromide 3.570 3.616 -0.046
CHBr3 bromoform 11.796 11.840 -0.044
CH3OH Methyl alcohol 3.167 3.210 -0.042
CH3Cl Methyl chloride 4.376 4.416 -0.040
BF3 Borane, trifluoro- 2.381 2.420 -0.039
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.843 7.880 -0.037
CH3NO2 Methane, nitro- 4.764 4.800 -0.036
N2H4 Hydrazine 3.427 3.460 -0.034
CHF3 Methane, trifluoro- 2.769 2.801 -0.031
H2+ Hydrogen cation 0.441 0.469 -0.028
O2 Oxygen diatomic 1.540 1.562 -0.022
CO Carbon monoxide 1.936 1.953 -0.018
SiH4 Silane 4.764 4.777 -0.014
NO Nitric oxide 1.695 1.698 -0.003
CH3SOCH3 Dimethyl sulfoxide 7.969 7.969 -0.001
CH3F Methyl fluoride 2.540 2.540 0.000
HCOOH Formic acid 3.320 3.319 0.001
CH2CHCH3 Propene 5.994 5.990 0.004
CH2FCl fluorochloromethane 4.516 4.509 0.007
CO2 Carbon dioxide 2.518 2.507 0.011
CH3OCHO methyl formate 5.061 5.050 0.011
CH2CHCHO Acrolein 6.393 6.379 0.014
NH3 Ammonia 2.118 2.103 0.015
HF Hydrogen fluoride 0.817 0.800 0.016
H2 Hydrogen diatomic 0.815 0.787 0.028
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.060 8.030 0.030
H2S Hydrogen sulfide 3.661 3.631 0.030
C4H10O 1-Butanol 8.604 8.570 0.035
N2 Nitrogen diatomic 1.746 1.710 0.036
CH2ClCH2OH 2-Chloroethanol 6.920 6.880 0.039
F2 Fluorine diatomic 1.200 1.160 0.040
C2H6 Ethane 4.267 4.226 0.041
CHONH2 formamide 4.123 4.080 0.044
CH4 Methane 2.500 2.448 0.052
HCl Hydrogen chloride 2.568 2.515 0.054
CH3CHCl2 Ethane, 1,1-dichloro- 8.256 8.161 0.095
C2H5Br Ethyl bromide 7.378 7.280 0.098
CH3NH2 methyl amine 3.852 3.754 0.098
CH3CN Acetonitrile 4.378 4.280 0.098
C3H7OH 1-Propanol 6.772 6.670 0.102
C3H4N2 1H-Imidazole 7.194 7.090 0.104
CH3CHOHCH3 Isopropyl alcohol 6.789 6.670 0.119
C3H8 Propane 6.076 5.921 0.155
FCN Cyanogen fluoride 2.708 2.550 0.158
CH3CONH2 Acetamide 5.845 5.670 0.176
C10H8 naphthalene 17.623 17.400 0.223
CF2Cl2 difluorodichloromethane 6.598 6.370 0.228
CH3CHO Acetaldehyde 4.522 4.278 0.244
CH2CCl2 Ethene, 1,1-dichloro- 8.090 7.830 0.260
CH3NHCH3 Dimethylamine 5.724 5.447 0.277
P Phosphorus atom 3.916 3.630 0.286
CHCl3 Chloroform 8.439 8.129 0.309
PH3 Phosphine 4.569 4.237 0.333
N(CH3)3 Trimethylamine 7.661 7.076 0.585