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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
C6H5Br bromobenzene 9.388 14.700 -5.312
CHBr3 bromoform 6.760 11.840 -5.080
SiH3Cl chlorosilane 4.350 9.113 -4.764
ClF3 Chlorine trifluoride 2.872 7.483 -4.611
TiCl4 Titanium tetrachloride 10.390 15.001 -4.610
BBr3 Boron tribromide 7.116 11.351 -4.235
CH2ClCH2CH3 Propane, 1-chloro- 5.785 10.000 -4.215
ClF3 Chlorine trifluoride 3.269 7.483 -4.214
CSe2 Carbon diselenide 7.081 11.269 -4.189
CH2ClCH2CH3 Propane, 1-chloro- 5.882 10.000 -4.118
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.876 17.886 -4.010
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
BCl3 Borane, trichloro- 5.311 8.700 -3.389
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
C6H5CHO benzaldehyde 9.527 12.800 -3.274
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
CS2 Carbon disulfide 5.682 8.749 -3.067
Cl2CS Thiophosgene 6.548 9.573 -3.024
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
CH2Cl2 Methylene chloride 3.970 6.659 -2.689
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
C10H16 adamantane 13.322 15.930 -2.608
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
C3F8 perfluoropropane 4.087 6.525 -2.437
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
C5H10O 3-Pentanone 7.557 9.930 -2.373
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
C4H4O Furan 4.958 7.230 -2.272
CH3CH2CH2CN Butanenitrile 6.150 8.400 -2.250
C5H11N Piperidine 8.075 10.320 -2.245
CF2Cl2 difluorodichloromethane 4.126 6.370 -2.244
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
CH3SCH3 Dimethyl sulfide 5.344 7.550 -2.206
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
N2 Nitrogen diatomic -0.409 1.710 -2.119
C2H4S Thiirane 4.810 6.910 -2.100
CH3COCH2CH3 2-Butanone 6.092 8.190 -2.098
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 7.102 9.170 -2.068
Si2H6 disilane 7.379 9.410 -2.030
BeH2 beryllium dihydride 2.311 4.340 -2.030
CH2CHCHO Acrolein 4.359 6.379 -2.020
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
AsH3 Arsine 3.517 5.468 -1.951
CH2CHCH2CH3 1-Butene 5.889 7.830 -1.941
CF3Cl Methane, chlorotrifluoro- 2.711 4.650 -1.939
C4H8O2 Ethyl acetate 6.684 8.620 -1.935
SeF6 Selenium hexafluoride 3.385 5.320 -1.934
CH3CCH propyne 3.628 5.550 -1.922
C3H8O2 Methane, dimethoxy- 5.779 7.700 -1.920
C4H10O 1-Butanol 6.653 8.570 -1.916
C2F6 hexafluoroethane 2.782 4.668 -1.885
OCS Carbonyl sulfide 3.210 5.090 -1.881
CH2CHCHO Acrolein 4.503 6.379 -1.877
CH3CH(CH3)CH3 Isobutane 6.149 8.009 -1.860
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
Cl Chlorine atom 0.441 2.180 -1.739
CH2CO Ketene 2.681 4.400 -1.719
HCOOC2H5 Ethyl formate 5.164 6.880 -1.716
CH3Cl Methyl chloride 2.703 4.416 -1.713
CH3CH2CHO Propanal 4.637 6.350 -1.713
GeF4 Germanium tetrafluoride 2.348 4.050 -1.702
C3F6 hexafluoropropene 4.139 5.838 -1.700
CH2FCl fluorochloromethane 2.810 4.509 -1.700
C2H6O2S Dimethyl sulfone 6.701 8.401 -1.699
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
C3H6O3 1,3,5-Trioxane 5.366 7.020 -1.653
CH2CHCH3 Propene 4.337 5.990 -1.653
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
CHF2Cl difluorochloromethane 2.813 4.440 -1.626
HCl Hydrogen chloride 0.937 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 5.126 6.670 -1.544
CH3SH Methanethiol 3.654 5.186 -1.533
CH2CCH2 allene 4.160 5.690 -1.530
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
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
As4 Arsenic tetramer 16.002 17.293 -1.291
C3H2N2 Malononitrile 4.516 5.790 -1.274
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
SO2 Sulfur dioxide 2.652 3.882 -1.230
C3H8 Propane 4.695 5.921 -1.227
GeH4 Germane 3.544 4.770 -1.226
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
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
PF5 Phosphorus pentafluoride 2.509 3.650 -1.140
CH2F2 Methane, difluoro- 1.633 2.761 -1.128
NF3 Nitrogen trifluoride 1.683 2.810 -1.126
F2SO Thionyl Fluoride 2.801 3.927 -1.126
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
O2 Oxygen diatomic 0.720 1.562 -0.842
CH3F Methyl fluoride 1.698 2.540 -0.842
SO3 Sulfur trioxide 3.473 4.297 -0.824
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 25.556 24.110 1.446
CaO Calcium monoxide 15.414 2.841 12.573