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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    
C60 Buckminsterfullerene 64.904 79.000 -14.096
C16H10 Pyrene 23.618 29.720 -6.102
C24H12 Coronene 37.010 42.499 -5.489
C14H10 Anthracene 21.338 26.700 -5.362
ClF3 Chlorine trifluoride 2.528 7.483 -4.955
SiH3Cl chlorosilane 4.303 9.113 -4.811
C6H5Br bromobenzene 9.962 14.700 -4.738
ClF3 Chlorine trifluoride 2.980 7.483 -4.504
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.600 17.886 -4.286
PBr3 Phosphorus tribromide 10.096 14.380 -4.284
CH2ClCH2CH3 Propane, 1-chloro- 5.894 10.000 -4.106
TiCl4 Titanium tetrachloride 10.925 15.001 -4.075
CH2ClCH2CH3 Propane, 1-chloro- 5.973 10.000 -4.027
C10H8 naphthalene 13.578 17.400 -3.822
(CH3)3CC(CH3)3 tetramethylbutane 11.812 15.610 -3.798
CHBr3 bromoform 8.094 11.840 -3.746
C10H22 Decane 15.469 19.100 -3.631
C9H20 Nonane 13.903 17.370 -3.467
CSe2 Carbon diselenide 7.960 11.269 -3.309
C6H5CHCH2 Styrene 11.103 14.409 -3.307
C6H5CHO benzaldehyde 9.527 12.800 -3.274
CH2CHCHCH2 1,3-Butadiene 5.608 8.881 -3.273
GeCl4 Germanium Tetrachloride 9.248 12.490 -3.242
C12H10 biphenyl 16.403 19.640 -3.238
C6H5OCH3 Anisole 9.871 13.100 -3.228
AsCl3 Arsenous trichloride 8.203 11.370 -3.167
C6H15N triethylamine 10.252 13.380 -3.127
CH2ClCHCl2 1,1,2-trichloroethane 7.171 10.260 -3.090
CCl3CHO trichloroacetaldehyde 7.470 10.500 -3.031
BBr3 Boron tribromide 8.344 11.351 -3.007
C6H4Cl2 1,3-dichlorobenzene 10.808 13.729 -2.921
CH2Br2 dibromomethane 5.762 8.680 -2.918
C8H18 Octane 12.345 15.239 -2.895
BCl3 Borane, trichloro- 5.815 8.700 -2.885
CH3CHBrCH3 i-propyl bromide 6.741 9.600 -2.859
C6H5OH phenol 8.063 10.909 -2.846
CS2 Carbon disulfide 5.946 8.749 -2.803
Cl2CS Thiophosgene 6.780 9.573 -2.793
C6H5Cl chlorobenzene 9.068 11.861 -2.792
C6H5F Fluorobenzene 7.437 10.200 -2.763
C6H4O2 parabenzoquinone 8.487 11.229 -2.742
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.664 8.401 -2.737
As4 Arsenic tetramer 14.582 17.293 -2.711
C2H3Br vinyl bromide 4.889 7.590 -2.701
C6H5CH3 toluene 9.170 11.861 -2.690
HCCCl Chloroacetylene 3.399 6.070 -2.671
C6H12 hex-1-ene 9.004 11.650 -2.646
C10H16 adamantane 13.322 15.930 -2.608
C7H16 heptane 10.790 13.371 -2.581
C2H6O2S Dimethyl sulfone 5.824 8.401 -2.576
C4H5N Pyrrole 5.456 7.940 -2.484
C6H12 Cyclohexane 8.522 11.000 -2.478
CH2Cl2 Methylene chloride 4.184 6.659 -2.475
C3H7OC3H7 di-n-propyl ether 9.775 12.219 -2.445
C3F8 perfluoropropane 4.087 6.525 -2.437
C6H10O cyclohexanone 8.627 11.061 -2.434
C6H5CN phenyl cyanide 9.598 11.981 -2.382
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.620 8.000 -2.380
C5H10O 3-Pentanone 7.557 9.930 -2.373
CHFCl2 fluorodichloromethane 4.285 6.611 -2.326
N2O4 Dinitrogen tetroxide 4.170 6.495 -2.325
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
Br2 Bromine diatomic 4.128 6.431 -2.303
CH3CH2CH2Br n-propyl bromide 6.768 9.070 -2.302
C4H4O Furan 4.958 7.230 -2.272
CH3SCH3 Dimethyl sulfide 5.281 7.550 -2.269
Si2H6 disilane 7.158 9.410 -2.252
CH3CH2CH2CN Butanenitrile 6.150 8.400 -2.250
C5H11N Piperidine 8.075 10.320 -2.245
CHCCH2CH3 1-Butyne 5.196 7.410 -2.214
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
CH3CH2SH ethanethiol 5.210 7.380 -2.169
C5H8O Cyclopentanone 7.088 9.250 -2.162
C4H6O2 2,3-Butanedione 6.039 8.201 -2.162
BrCN Cyanogen bromide 3.668 5.824 -2.156
C3H8O2 Methane, dimethoxy- 5.555 7.700 -2.145
NH2CH2CH2CH3 1-Propanamine 5.556 7.700 -2.144
CH3CH2SH ethanethiol 5.238 7.380 -2.142
C2H4S Thiirane 4.780 6.910 -2.130
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.374 6.499 -2.126
CF3Br Bromotrifluoromethane 3.529 5.650 -2.121
N2 Nitrogen diatomic -0.409 1.710 -2.119
CF2Cl2 difluorodichloromethane 4.254 6.370 -2.116
CH3I methyl iodide 5.215 7.325 -2.110
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.394 6.499 -2.105
CH3COCH2CH3 2-Butanone 6.092 8.190 -2.098
C2H5Br Ethyl bromide 5.186 7.280 -2.095
C4H10O Methyl propyl ether 6.766 8.860 -2.094
C4H2 Diacetylene 4.734 6.811 -2.076
C3H7NO dimethylformamide 5.736 7.809 -2.073
C5H10 Cyclopentane 7.100 9.170 -2.069
CH3Br methyl bromide 3.576 5.610 -2.034
Cl2 Chlorine diatomic 2.581 4.610 -2.029
CH2ClCH2OH 2-Chloroethanol 4.858 6.880 -2.022
SeF6 Selenium hexafluoride 3.298 5.320 -2.022
CH2CHCHO Acrolein 4.359 6.379 -2.020
HI Hydrogen iodide 3.472 5.453 -1.982
CH3CH2COOH Propanoic Acid 4.985 6.960 -1.976
SF6 Sulfur Hexafluoride 2.528 4.490 -1.962
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
H2Se Hydrogen selenide 2.846 4.770 -1.924
CH3CCH propyne 3.628 5.550 -1.922
C3H8O2 Methane, dimethoxy- 5.779 7.700 -1.920
P Phosphorus atom 1.712 3.630 -1.918
C4H10O 1-Butanol 6.653 8.570 -1.916
C2F6 hexafluoroethane 2.782 4.668 -1.885
CH2CHCHO Acrolein 4.503 6.379 -1.877
CH3CH(CH3)CH3 Isobutane 6.149 8.009 -1.860
CF3Cl Methane, chlorotrifluoro- 2.791 4.650 -1.859
C3H7ONO Propyl nitrite 6.668 8.500 -1.832
CH3CH2CH2CH3 Butane 6.195 8.020 -1.825
CF3CHF2 pentafluoroethane 2.855 4.623 -1.768
OCS Carbonyl sulfide 3.345 5.090 -1.745
CH2CO Ketene 2.681 4.400 -1.719
HCOOC2H5 Ethyl formate 5.164 6.880 -1.716
CH3CH2CHO Propanal 4.637 6.350 -1.713
AsH3 Arsine 3.768 5.468 -1.700
C3F6 hexafluoropropene 4.139 5.838 -1.700
HBr hydrogen bromide 1.927 3.616 -1.689
C3H7ONO Propyl nitrite 6.824 8.500 -1.676
C3H6O3 1,3,5-Trioxane 5.366 7.020 -1.653
CH2CHCH3 Propene 4.337 5.990 -1.653
C3H5Cl 1-Propene, 3-chloro- 5.748 7.400 -1.652
C2H5CN ethyl cyanide 4.604 6.240 -1.636
CF3CH2F 1,1,1,2-tetrafluoroethane 2.914 4.549 -1.635
C2N2 Cyanogen 3.381 5.015 -1.633
CH2FCl fluorochloromethane 2.904 4.509 -1.605
H2S Hydrogen sulfide 2.032 3.631 -1.599
CH3Cl Methyl chloride 2.834 4.416 -1.582
N2H4 Hydrazine 1.903 3.460 -1.557
CHONH2 formamide 2.526 4.080 -1.553
CHONH2 formamide 2.527 4.080 -1.553
CHF2Cl difluorochloromethane 2.888 4.440 -1.552
Xe Xenon atom 2.460 4.005 -1.546
C3H7OH 1-Propanol 5.126 6.670 -1.544
CH3SH Methanethiol 3.656 5.186 -1.530
CH2CCH2 allene 4.160 5.690 -1.530
SiH4 Silane 3.250 4.777 -1.528
C3H7OH 1-Propanol 5.143 6.670 -1.527
CH3NO2 Methane, nitro- 3.310 4.800 -1.489
C2H4 Ethylene 2.710 4.188 -1.478
SO3 Sulfur trioxide 2.822 4.297 -1.476
F2SO Thionyl Fluoride 2.459 3.927 -1.468
PF5 Phosphorus pentafluoride 2.185 3.650 -1.465
SO2 Sulfur dioxide 2.420 3.882 -1.463
GeF4 Germanium tetrafluoride 2.610 4.050 -1.440
O3 Ozone 1.645 3.079 -1.434
Cl Chlorine atom 0.780 2.180 -1.400
HCl Hydrogen chloride 1.189 2.515 -1.325
NO2 Nitrogen dioxide 1.617 2.910 -1.293
C3H2N2 Malononitrile 4.516 5.790 -1.274
PH3 Phosphine 2.963 4.237 -1.273
C2H4O Ethylene oxide 3.159 4.431 -1.272
CHF3 Methane, trifluoro- 1.546 2.801 -1.255
N2O Nitrous oxide 1.752 2.998 -1.246
HCOOH Formic acid 2.079 3.319 -1.240
C3H8 Propane 4.695 5.921 -1.227
CH3NH2 methyl amine 2.561 3.754 -1.193
HCOOH Formic acid 2.128 3.319 -1.191
CH3CN Acetonitrile 3.092 4.280 -1.188
NH3 Ammonia 0.949 2.103 -1.153
CH2F2 Methane, difluoro- 1.633 2.761 -1.128
NF3 Nitrogen trifluoride 1.683 2.810 -1.126
Ar Argon atom 0.579 1.664 -1.085
C2H6 Ethane 3.149 4.226 -1.077
HCN Hydrogen cyanide 1.520 2.593 -1.074
B2H6 Diborane 4.050 5.115 -1.065
H2CO Formaldehyde 1.705 2.770 -1.065
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
C2H5F fluoroethane 3.176 4.164 -0.988
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
GeH4 Germane 3.927 4.770 -0.843
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
O2 Oxygen diatomic 0.795 1.562 -0.766
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
HF Hydrogen fluoride 0.254 0.800 -0.546
C10H8 Azulene 15.008 15.520 -0.512
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 25.357 24.110 1.248
CaO Calcium monoxide 13.076 2.841 10.235