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Comparison of polarizabilities for PBE1PBE/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.423    
C60 Buckminsterfullerene 72.935 79.000 -6.064
ClF3 Chlorine trifluoride 2.927 7.483 -4.556
SiH3Cl chlorosilane 4.852 9.113 -4.261
ClF3 Chlorine trifluoride 3.523 7.483 -3.960
PBr3 Phosphorus tribromide 10.821 14.380 -3.559
C16H10 Pyrene 26.316 29.720 -3.404
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.087 17.886 -2.799
AsCl3 Arsenous trichloride 8.728 11.370 -2.642
CH2Br2 dibromomethane 6.059 8.680 -2.621
CS2 Carbon disulfide 6.222 8.749 -2.527
CSe2 Carbon diselenide 8.762 11.269 -2.507
CCl4 Carbon tetrachloride 7.529 10.002 -2.473
Cl2CS Thiophosgene 7.139 9.573 -2.434
BCl3 Borane, trichloro- 6.306 8.700 -2.394
BBr3 Boron tribromide 8.984 11.351 -2.367
CH2CHCHCH2 1,3-Butadiene 6.545 8.881 -2.336
CH2Cl2 Methylene chloride 4.416 6.659 -2.243
Br2 Bromine diatomic 4.219 6.431 -2.213
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.215 8.401 -2.186
CHCl3 Chloroform 5.949 8.129 -2.180
(CH3)3CC(CH3)3 tetramethylbutane 13.453 15.610 -2.156
HCCCl Chloroacetylene 3.926 6.070 -2.144
Cl2 Chlorine diatomic 2.583 4.610 -2.027
C10H8 naphthalene 15.428 17.400 -1.972
P Phosphorus atom 1.736 3.630 -1.894
C6H5CHO benzaldehyde 10.915 12.800 -1.885
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.134 8.000 -1.867
CF2Cl2 difluorodichloromethane 4.512 6.370 -1.858
BrCN Cyanogen bromide 3.995 5.824 -1.828
CH3Br methyl bromide 3.790 5.610 -1.820
C24H12 Coronene 40.711 42.499 -1.789
C9H20 Nonane 15.585 17.370 -1.785
C10H22 Decane 17.323 19.100 -1.777
CF3Br Bromotrifluoromethane 3.910 5.650 -1.740
BeH2 beryllium dihydride 2.610 4.340 -1.730
C6H15N triethylamine 11.671 13.380 -1.708
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.810 6.499 -1.690
HBr hydrogen bromide 1.941 3.616 -1.675
C2H6O2S Dimethyl sulfone 6.728 8.401 -1.673
CH3SCH3 Dimethyl sulfide 5.879 7.550 -1.671
C2H4S Thiirane 5.249 6.910 -1.661
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.844 6.499 -1.656
C6H4Cl2 1,3-dichlorobenzene 12.078 13.729 -1.651
C2H5Br Ethyl bromide 5.702 7.280 -1.578
H2Se Hydrogen selenide 3.197 4.770 -1.573
CH2ClCH2OH 2-Chloroethanol 5.330 6.880 -1.550
CF3Cl Methane, chlorotrifluoro- 3.120 4.650 -1.530
CH3CH2SH ethanethiol 5.866 7.380 -1.514
OCS Carbonyl sulfide 3.611 5.090 -1.480
As4 Arsenic tetramer 15.829 17.293 -1.465
C4H5N Pyrrole 6.497 7.940 -1.443
CH3CH2CH2CN Butanenitrile 6.972 8.400 -1.428
C6H12 hex-1-ene 10.224 11.650 -1.427
CH3CH2SH ethanethiol 5.964 7.380 -1.416
H2S Hydrogen sulfide 2.226 3.631 -1.405
C4H4O Furan 5.847 7.230 -1.383
CH3Cl Methyl chloride 3.035 4.416 -1.381
CHCCH2CH3 1-Butyne 6.045 7.410 -1.365
C5H10O 3-Pentanone 8.570 9.930 -1.360
C6H6 Benzene 8.610 9.959 -1.349
CH3SOCH3 Dimethyl sulfoxide 6.644 7.969 -1.326
Si2H6 disilane 8.095 9.410 -1.314
C4H10O Methyl propyl ether 7.555 8.860 -1.305
NH2CH2CH2CH3 1-Propanamine 6.399 7.700 -1.301
C3H7OC3H7 di-n-propyl ether 10.933 12.219 -1.287
CH2CHCHO Acrolein 5.094 6.379 -1.285
C5H8O Cyclopentanone 7.965 9.250 -1.284
CH3CCH propyne 4.280 5.550 -1.270
CH3CH2COOH Propanoic Acid 5.700 6.960 -1.261
C3H4N2 1H-Imidazole 5.836 7.090 -1.254
HCl Hydrogen chloride 1.267 2.515 -1.248
O3 Ozone 1.861 3.079 -1.219
SF6 Sulfur Hexafluoride 3.273 4.490 -1.217
CF3CHF2 pentafluoroethane 3.411 4.623 -1.212
C3H7OC3H7 di-n-propyl ether 11.030 12.219 -1.190
C3H7ONO Propyl nitrite 7.332 8.500 -1.168
CH2CO Ketene 3.236 4.400 -1.164
SeF6 Selenium hexafluoride 4.160 5.320 -1.160
AsH3 Arsine 4.326 5.468 -1.142
CH3SH Methanethiol 4.048 5.186 -1.138
C4H8O2 Ethyl acetate 7.483 8.620 -1.137
CH2CHCHO Acrolein 5.252 6.379 -1.127
N2H4 Hydrazine 2.348 3.460 -1.112
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.938 8.049 -1.111
C4H10O 1-Butanol 7.462 8.570 -1.107
C4H2 Diacetylene 5.725 6.811 -1.086
HCOOC2H5 Ethyl formate 5.805 6.880 -1.076
C2H2 Acetylene 2.412 3.487 -1.074
CH2CHCH2CH3 1-Butene 6.770 7.830 -1.060
C3H6O3 1,3,5-Trioxane 5.969 7.020 -1.051
SO2 Sulfur dioxide 2.835 3.882 -1.047
CH3NO2 Methane, nitro- 3.763 4.800 -1.037
CH3OCH3 Dimethyl ether 4.129 5.160 -1.031
C2N2 Cyanogen 3.985 5.015 -1.030
CH3CH2CHO Propanal 5.323 6.350 -1.027
NF3 Nitrogen trifluoride 1.802 2.810 -1.008
CH3CH2CH2CH3 Butane 7.022 8.020 -0.998
SO3 Sulfur trioxide 3.300 4.297 -0.998
CHONH2 formamide 3.083 4.080 -0.996
CHONH2 formamide 3.083 4.080 -0.996
SiH4 Silane 3.785 4.777 -0.993
CH3CH2OH Ethanol 4.124 5.112 -0.989
GeF4 Germanium tetrafluoride 3.062 4.050 -0.988
C2H5CN ethyl cyanide 5.255 6.240 -0.985
F2SO Thionyl Fluoride 2.944 3.927 -0.983
C2H4 Ethylene 3.218 4.188 -0.970
NO2 Nitrogen dioxide 1.942 2.910 -0.968
CH2CHCH3 Propene 5.023 5.990 -0.967
C3F6 hexafluoropropene 4.887 5.838 -0.951
C3H6 Cyclopropane 4.707 5.640 -0.933
CH3COCH3 Acetone 5.347 6.270 -0.923
C2H4O Ethylene oxide 3.509 4.431 -0.922
PF5 Phosphorus pentafluoride 2.742 3.650 -0.908
CHF3 Methane, trifluoro- 1.898 2.801 -0.902
C3H7OH 1-Propanol 5.771 6.670 -0.898
N2O Nitrous oxide 2.119 2.998 -0.879
CH2F2 Methane, difluoro- 1.894 2.761 -0.867
HCOOH Formic acid 2.475 3.319 -0.845
PH3 Phosphine 3.415 4.237 -0.822
CH2CCH2 allene 4.881 5.690 -0.809
CH3OH Methyl alcohol 2.404 3.210 -0.806
HCOOH Formic acid 2.515 3.319 -0.804
NH3 Ammonia 1.318 2.103 -0.785
CH3NH2 methyl amine 2.974 3.754 -0.780
H2CO Formaldehyde 1.997 2.770 -0.772
HCN Hydrogen cyanide 1.870 2.593 -0.724
BF3 Borane, trifluoro- 1.697 2.420 -0.723
H2O Water 0.783 1.501 -0.718
CH3CN Acetonitrile 3.579 4.280 -0.700
O2 Oxygen diatomic 0.888 1.562 -0.674
CO2 Carbon dioxide 1.854 2.507 -0.654
C2H6 Ethane 3.577 4.226 -0.649
CH3F Methyl fluoride 1.912 2.540 -0.628
O2 Oxygen diatomic 0.970 1.562 -0.592
NO Nitric oxide 1.107 1.698 -0.591
C3H8 Propane 5.341 5.921 -0.580
C2H6 Ethane 3.648 4.226 -0.578
CH3CHO Acetaldehyde 3.739 4.278 -0.539
B2H6 Diborane 4.598 5.115 -0.518
F2 Fluorine diatomic 0.648 1.160 -0.513
CH4 Methane 1.960 2.448 -0.488
CO Carbon monoxide 1.506 1.953 -0.448
HF Hydrogen fluoride 0.361 0.800 -0.439
N2 Nitrogen diatomic 1.280 1.710 -0.430
GeH4 Germane 4.479 4.770 -0.291
N2 Nitrogen diatomic 1.960 1.710 0.250
C10H8 Azulene 16.914 15.520 1.394
CaO Calcium monoxide 6.265 2.841 3.424
K Potassium atom 51.871 43.400 8.471