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Comparison of polarizabilities for B3PW91/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.543    
C16H10 Pyrene 23.618 29.720 -6.102
C24H12 Coronene 37.010 42.499 -5.489
C14H10 Anthracene 21.338 26.700 -5.362
C6H5Br bromobenzene 9.388 14.700 -5.312
CHBr3 bromoform 6.760 11.840 -5.080
TiCl4 Titanium tetrachloride 10.390 15.001 -4.610
CH2ClCH2CH3 Propane, 1-chloro- 5.785 10.000 -4.215
CSe2 Carbon diselenide 7.081 11.269 -4.189
CH2ClCH2CH3 Propane, 1-chloro- 5.882 10.000 -4.118
C2F6 hexafluoroethane 2.782 6.819 -4.037
PBr3 Phosphorus tribromide 10.376 14.380 -4.004
CH2Br2 dibromomethane 4.746 8.680 -3.934
C10H8 naphthalene 13.578 17.400 -3.822
(CH3)3CC(CH3)3 tetramethylbutane 11.812 15.610 -3.798
C10H22 Decane 15.469 19.100 -3.631
HI Hydrogen iodide 1.925 5.453 -3.529
GeCl4 Germanium Tetrachloride 8.991 12.490 -3.500
Xe Xenon atom 0.529 4.005 -3.477
C9H20 Nonane 13.903 17.370 -3.467
CH3I methyl iodide 3.887 7.325 -3.437
CH3CHBrCH3 i-propyl bromide 6.237 9.600 -3.363
CH2ClCHCl2 1,1,2-trichloroethane 6.950 10.260 -3.311
C6H5CHCH2 Styrene 11.103 14.409 -3.307
Br2 Bromine diatomic 3.138 6.431 -3.293
C2H3Br vinyl bromide 4.309 7.590 -3.281
CH2CHCHCH2 1,3-Butadiene 5.608 8.881 -3.273
CCl3CHO trichloroacetaldehyde 7.260 10.500 -3.240
C12H10 biphenyl 16.403 19.640 -3.238
C6H5OCH3 Anisole 9.871 13.100 -3.228
C6H4Cl2 1,3-dichlorobenzene 10.507 13.729 -3.223
C6H15N triethylamine 10.252 13.380 -3.127
C6H5Cl chlorobenzene 8.909 11.861 -2.951
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.476 8.401 -2.925
HCCCl Chloroacetylene 3.158 6.070 -2.911
AsCl3 Arsenous trichloride 8.460 11.370 -2.910
C8H18 Octane 12.345 15.239 -2.895
C6H5NH2 aniline 8.688 11.581 -2.893
C6H5OH phenol 8.063 10.909 -2.846
CH3CH2CH2Br n-propyl bromide 6.241 9.070 -2.829
BrCN Cyanogen bromide 3.051 5.824 -2.772
C6H5F Fluorobenzene 7.437 10.200 -2.763
C6H4O2 parabenzoquinone 8.487 11.229 -2.742
C6H5CH3 toluene 9.170 11.861 -2.690
C6H12 hex-1-ene 9.004 11.650 -2.646
C2H5Br Ethyl bromide 4.648 7.280 -2.632
CF3Br Bromotrifluoromethane 3.031 5.650 -2.619
CH3Br methyl bromide 2.995 5.610 -2.615
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.395 8.000 -2.606
C7H16 heptane 10.790 13.371 -2.581
CHFCl2 fluorodichloromethane 4.124 6.611 -2.487
C4H5N Pyrrole 5.456 7.940 -2.484
C6H12 Cyclohexane 8.522 11.000 -2.478
HBr hydrogen bromide 1.164 3.616 -2.452
C3H7OC3H7 di-n-propyl ether 9.775 12.219 -2.445
C6H10O cyclohexanone 8.627 11.061 -2.434
H2Se Hydrogen selenide 2.351 4.770 -2.419
C6H5CN phenyl cyanide 9.598 11.981 -2.382
C2H8N2 Ethylenediamine 4.880 7.200 -2.320
C3H7OC3H7 di-n-propyl ether 9.902 12.219 -2.318
CH2CHCH2CH2CH3 1-pentene 7.339 9.650 -2.311
CH3CH2CH2CN Butanenitrile 6.150 8.400 -2.250
C5H11N Piperidine 8.075 10.320 -2.245
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.266 6.499 -2.233
CHCCH2CH3 1-Butyne 5.196 7.410 -2.214
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.290 6.499 -2.210
CH2CHCH2CH2CH3 1-pentene 7.446 9.650 -2.204
C5H11N Piperidine 8.147 10.320 -2.172
C3H4N2 1H-Imidazole 4.918 7.090 -2.172
C5H8O Cyclopentanone 7.088 9.250 -2.162
C4H6O2 2,3-Butanedione 6.039 8.201 -2.162
CH3CH2SH ethanethiol 5.232 7.380 -2.147
C3H8O2 Methane, dimethoxy- 5.555 7.700 -2.145
NH2CH2CH2CH3 1-Propanamine 5.556 7.700 -2.144
Cl2 Chlorine diatomic 2.470 4.610 -2.140
CH3CH2SH ethanethiol 5.241 7.380 -2.139
CH2ClCH2OH 2-Chloroethanol 4.745 6.880 -2.135
CH3COCH2CH3 2-Butanone 6.092 8.190 -2.098
C4H2 Diacetylene 4.734 6.811 -2.076
C3H7NO dimethylformamide 5.736 7.809 -2.073
C5H10 Cyclopentane 7.102 9.170 -2.068
BeH2 beryllium dihydride 2.311 4.340 -2.030
P Phosphorus atom 1.622 3.630 -2.008
CH3CH2COOH Propanoic Acid 4.985 6.960 -1.976
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.090 8.049 -1.959
CH2CHCH2CH3 1-Butene 5.889 7.830 -1.941
C4H8O2 Ethyl acetate 6.684 8.620 -1.935
SeF6 Selenium hexafluoride 3.385 5.320 -1.934
C3H8O2 Methane, dimethoxy- 5.779 7.700 -1.920
C4H10O 1-Butanol 6.653 8.570 -1.916
CH2CHCHO Acrolein 4.503 6.379 -1.876
CH3CH2CH2CH3 Butane 6.147 8.020 -1.872
CH3CH(CH3)CH3 Isobutane 6.149 8.009 -1.860
C3H7ONO Propyl nitrite 6.668 8.500 -1.832
Cl Chlorine atom 0.441 2.180 -1.739
GeF4 Germanium tetrafluoride 2.347 4.050 -1.703
CH2FCl fluorochloromethane 2.810 4.509 -1.700
H2S Hydrogen sulfide 1.940 3.631 -1.690
C3H7ONO Propyl nitrite 6.824 8.500 -1.676
C3H5Cl 1-Propene, 3-chloro- 5.729 7.400 -1.672
C2N2 Cyanogen 3.381 5.015 -1.633
CHF2Cl difluorochloromethane 2.813 4.440 -1.626
HCl Hydrogen chloride 0.936 2.515 -1.578
N2H4 Hydrazine 1.903 3.460 -1.557
CHONH2 formamide 2.526 4.080 -1.553
CHONH2 formamide 2.527 4.080 -1.553
C3H7OH 1-Propanol 5.143 6.670 -1.527
CH3NO2 Methane, nitro- 3.310 4.800 -1.490
C2H4 Ethylene 2.710 4.188 -1.478
SiH4 Silane 3.314 4.777 -1.464
Ar Argon atom 0.212 1.664 -1.452
O3 Ozone 1.645 3.079 -1.434
NO2 Nitrogen dioxide 1.617 2.910 -1.293
C3H2N2 Malononitrile 4.516 5.790 -1.274
N2O Nitrous oxide 1.752 2.998 -1.246
C3H8 Propane 4.695 5.921 -1.227
PH3 Phosphine 3.017 4.237 -1.219
SF6 Sulfur Hexafluoride 3.292 4.490 -1.198
CH3NH2 methyl amine 2.561 3.754 -1.193
NH3 Ammonia 0.949 2.103 -1.153
C2H6 Ethane 3.149 4.226 -1.077
HCN Hydrogen cyanide 1.520 2.593 -1.074
CH3OH Methyl alcohol 2.145 3.210 -1.064
CH3CHO Acetaldehyde 3.222 4.278 -1.056
C2H6 Ethane 3.214 4.226 -1.012
CO2 Carbon dioxide 1.536 2.507 -0.972
B3N3H6 borazine 7.089 8.000 -0.912
H2O Water 0.615 1.501 -0.886
FCN Cyanogen fluoride 1.669 2.550 -0.881
B Boron atom 2.172 3.030 -0.858
O2 Oxygen diatomic 0.720 1.562 -0.842
CH3F Methyl fluoride 1.698 2.540 -0.842
NO Nitric oxide 0.882 1.698 -0.817
C Carbon atom 0.956 1.760 -0.804
O2 Oxygen diatomic 0.795 1.562 -0.766
N Nitrogen atom 0.347 1.100 -0.753
CH4 Methane 1.718 2.448 -0.730
CO Carbon monoxide 1.250 1.953 -0.703
N2 Nitrogen diatomic 1.025 1.710 -0.685
F2 Fluorine diatomic 0.482 1.160 -0.678
O Oxygen atom 0.187 0.802 -0.615
HF Hydrogen fluoride 0.254 0.800 -0.546
C10H8 Azulene 15.008 15.520 -0.512
F Fluorine atom 0.068 0.557 -0.489
CO Carbon monoxide 1.517 1.953 -0.436
Ne Neon atom 0.018 0.381 -0.363
Li Lithium atom 24.471 24.330 0.141
Be Beryllium atom 6.022 5.600 0.422
Na Sodium atom 25.556 24.110 1.446
CaO Calcium monoxide 15.414 2.841 12.573