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Comparison of polarizabilities for B2PLYP/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
H2+ Hydrogen cation -0.833 0.469 -1.303
HCCCl Chloroacetylene 5.508 6.070 -0.561
PF3 Phosphorus trifluoride 3.907 4.414 -0.508
C2H3Br vinyl bromide 7.199 7.590 -0.391
CH3CH2CH2CN Butanenitrile 8.020 8.400 -0.380
CH3CH2Cl Ethyl chloride 6.242 6.590 -0.347
O3 Ozone 2.733 3.079 -0.346
CH2CHCl Ethene, chloro- 6.103 6.410 -0.307
CH3CH(NH2)CH3 2-Propanamine 7.487 7.769 -0.283
CSe2 Carbon diselenide 10.997 11.269 -0.272
C5H8O Cyclopentanone 8.990 9.250 -0.259
C2H4S Thiirane 6.657 6.910 -0.253
CH2Cl2 Methylene chloride 6.420 6.659 -0.240
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.266 6.499 -0.233
NH2CH2CH2CH3 1-Propanamine 7.474 7.700 -0.226
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.282 6.499 -0.218
PCl3 Phosphorus trichloride 10.441 10.634 -0.193
CH3SCH3 Dimethyl sulfide 7.359 7.550 -0.191
C2H4O Ethylene oxide 4.256 4.431 -0.175
CH3CH2NH2 Ethylamine 5.695 5.870 -0.175
CH3CCH propyne 5.388 5.550 -0.162
CH3CH(CH3)CH3 Isobutane 7.854 8.009 -0.156
CHCCH2CH3 1-Butyne 7.255 7.410 -0.155
CH3Br methyl bromide 5.462 5.610 -0.148
H2Se Hydrogen selenide 4.625 4.770 -0.145
CH3OCH3 Dimethyl ether 5.020 5.160 -0.140
CH3CH2OH Ethanol 4.975 5.112 -0.137
SiH4 Silane 4.653 4.777 -0.125
NO2 Nitrogen dioxide 2.786 2.910 -0.125
CH2F2 Methane, difluoro- 2.637 2.761 -0.124
CH3CH2CHO Propanal 6.228 6.350 -0.122
H2CO Formaldehyde 2.650 2.770 -0.120
AsCl3 Arsenous trichloride 11.261 11.370 -0.109
PBr3 Phosphorus tribromide 14.272 14.380 -0.108
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.953 8.049 -0.096
C2N2 Cyanogen 4.923 5.015 -0.092
CH2CO Ketene 4.313 4.400 -0.087
C2H4 Ethylene 4.104 4.188 -0.084
N2O Nitrous oxide 2.921 2.998 -0.077
HCN Hydrogen cyanide 2.517 2.593 -0.077
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.814 7.880 -0.067
CHFCl2 fluorodichloromethane 6.546 6.611 -0.064
CHBr3 bromoform 11.777 11.840 -0.063
H2O Water 1.438 1.501 -0.063
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.338 8.401 -0.062
HBr hydrogen bromide 3.553 3.616 -0.062
CH3COOH Acetic acid 5.090 5.149 -0.059
CH3CH2SH ethanethiol 7.322 7.380 -0.057
CH2Br2 dibromomethane 8.627 8.680 -0.053
SeF6 Selenium hexafluoride 5.270 5.320 -0.050
Cl2 Chlorine diatomic 4.560 4.610 -0.050
CH3OH Methyl alcohol 3.164 3.210 -0.046
CH3CH2SH ethanethiol 7.344 7.380 -0.036
CHF3 Methane, trifluoro- 2.766 2.801 -0.035
CH3Cl Methyl chloride 4.383 4.416 -0.033
CCl2O Phosgene 6.763 6.790 -0.027
O2 Oxygen diatomic 1.541 1.562 -0.020
NF3 Nitrogen trifluoride 2.790 2.810 -0.020
CH3F Methyl fluoride 2.525 2.540 -0.015
CH2CHCH3 Propene 5.975 5.990 -0.014
N2H4 Hydrazine 3.451 3.460 -0.009
NO Nitric oxide 1.701 1.698 0.003
CO Carbon monoxide 1.956 1.953 0.003
C4H10O 1-Butanol 8.576 8.570 0.006
CH2FCl fluorochloromethane 4.517 4.509 0.008
H2 Hydrogen diatomic 0.798 0.787 0.010
SO2 Sulfur dioxide 3.898 3.882 0.015
HF Hydrogen fluoride 0.817 0.800 0.016
C2H6 Ethane 4.245 4.226 0.019
H2S Hydrogen sulfide 3.652 3.631 0.021
NH3 Ammonia 2.129 2.103 0.027
CH3NO2 Methane, nitro- 4.828 4.800 0.029
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.062 8.030 0.032
CH2CHCHO Acrolein 6.412 6.379 0.032
CH4 Methane 2.483 2.448 0.035
CH3OCHO methyl formate 5.087 5.050 0.037
HCOOH Formic acid 3.358 3.319 0.039
N2 Nitrogen diatomic 1.753 1.710 0.043
HCl Hydrogen chloride 2.562 2.515 0.047
OCS Carbonyl sulfide 5.138 5.090 0.048
CH2ClCH2OH 2-Chloroethanol 6.931 6.880 0.051
F2 Fluorine diatomic 1.215 1.160 0.055
CH3SOCH3 Dimethyl sulfoxide 8.046 7.969 0.077
C2H5Br Ethyl bromide 7.359 7.280 0.079
CO2 Carbon dioxide 2.587 2.507 0.080
C3H7OH 1-Propanol 6.753 6.670 0.083
CH3CN Acetonitrile 4.363 4.280 0.083
CH3NH2 methyl amine 3.850 3.754 0.096
CHONH2 formamide 4.176 4.080 0.097
CHONH2 formamide 4.176 4.080 0.097
CH3CHCl2 Ethane, 1,1-dichloro- 8.258 8.161 0.097
C4H8O2 Ethyl acetate 8.718 8.620 0.098
CH3CHOHCH3 Isopropyl alcohol 6.772 6.670 0.102
C3H8 Propane 6.046 5.921 0.125
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.144 8.000 0.144
FCN Cyanogen fluoride 2.725 2.550 0.175
C3H4N2 1H-Imidazole 7.278 7.090 0.188
P Phosphorus atom 3.846 3.630 0.216
CH3CONH2 Acetamide 5.891 5.670 0.221
CF2Cl2 difluorodichloromethane 6.610 6.370 0.239
CH3CHO Acetaldehyde 4.519 4.278 0.241
CH3NHCH3 Dimethylamine 5.703 5.447 0.256
CH2CCl2 Ethene, 1,1-dichloro- 8.098 7.830 0.268
PH3 Phosphine 4.549 4.237 0.313
CHCl3 Chloroform 8.454 8.129 0.324
C4H2 Diacetylene 7.295 6.811 0.484
N(CH3)3 Trimethylamine 7.641 7.076 0.566
C6H4Cl2 1,3-dichlorobenzene 14.750 13.729 1.021
C10H8 Azulene 19.538 15.520 4.018