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Comparison of polarizabilities for PBE1PBE/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.500    
C60 Buckminsterfullerene 64.472 79.000 -14.527
C16H10 Pyrene 23.439 29.720 -6.281
C24H12 Coronene 36.668 42.499 -5.831
ClF3 Chlorine trifluoride 2.472 7.483 -5.011
SiH3Cl chlorosilane 4.292 9.113 -4.821
ClF3 Chlorine trifluoride 2.951 7.483 -4.532
PBr3 Phosphorus tribromide 9.995 14.380 -4.385
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.503 17.886 -4.383
C10H8 naphthalene 13.491 17.400 -3.908
(CH3)3CC(CH3)3 tetramethylbutane 11.750 15.610 -3.860
C10H22 Decane 15.383 19.100 -3.717
C9H20 Nonane 13.827 17.370 -3.543
C6H5CHO benzaldehyde 9.455 12.800 -3.345
CH2CHCHCH2 1,3-Butadiene 5.574 8.881 -3.307
CSe2 Carbon diselenide 7.973 11.269 -3.297
AsCl3 Arsenous trichloride 8.125 11.370 -3.245
C6H15N triethylamine 10.183 13.380 -3.197
BBr3 Boron tribromide 8.308 11.351 -3.043
C6H4Cl2 1,3-dichlorobenzene 10.732 13.729 -2.997
CH2Br2 dibromomethane 5.727 8.680 -2.953
BCl3 Borane, trichloro- 5.776 8.700 -2.923
CCl4 Carbon tetrachloride 7.137 10.002 -2.865
Cl2CS Thiophosgene 6.727 9.573 -2.845
CS2 Carbon disulfide 5.948 8.749 -2.800
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.608 8.401 -2.793
As4 Arsenic tetramer 14.553 17.293 -2.741
C6H12 hex-1-ene 8.958 11.650 -2.693
HCCCl Chloroacetylene 3.387 6.070 -2.682
C2H6O2S Dimethyl sulfone 5.763 8.401 -2.638
C6H6 Benzene 7.389 9.959 -2.571
CHCl3 Chloroform 5.616 8.129 -2.514
C4H5N Pyrrole 5.429 7.940 -2.511
CH2Cl2 Methylene chloride 4.152 6.659 -2.508
C3H7OC3H7 di-n-propyl ether 9.712 12.219 -2.508
C5H10O 3-Pentanone 7.511 9.930 -2.418
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.584 8.000 -2.416
C3H7OC3H7 di-n-propyl ether 9.833 12.219 -2.386
Br2 Bromine diatomic 4.122 6.431 -2.310
C4H4O Furan 4.933 7.230 -2.297
CH3SCH3 Dimethyl sulfide 5.253 7.550 -2.297
CH3CH2CH2CN Butanenitrile 6.121 8.400 -2.279
Si2H6 disilane 7.154 9.410 -2.256
CHCCH2CH3 1-Butyne 5.172 7.410 -2.238
CH3SOCH3 Dimethyl sulfoxide 5.769 7.969 -2.201
C5H8O Cyclopentanone 7.051 9.250 -2.198
C3H4N2 1H-Imidazole 4.892 7.090 -2.198
CH3CH2SH ethanethiol 5.185 7.380 -2.195
NH2CH2CH2CH3 1-Propanamine 5.525 7.700 -2.175
CH3CH2SH ethanethiol 5.210 7.380 -2.169
BrCN Cyanogen bromide 3.655 5.824 -2.169
CF2Cl2 difluorodichloromethane 4.202 6.370 -2.169
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.342 6.499 -2.157
CF3Br Bromotrifluoromethane 3.496 5.650 -2.155
C2H4S Thiirane 4.760 6.910 -2.150
C4H10O Methyl propyl ether 6.719 8.860 -2.141
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.364 6.499 -2.135
C2H5Br Ethyl bromide 5.161 7.280 -2.120
C4H2 Diacetylene 4.711 6.811 -2.099
SeF6 Selenium hexafluoride 3.233 5.320 -2.087
CH2ClCH2OH 2-Chloroethanol 4.827 6.880 -2.054
CH2CHCHO Acrolein 4.328 6.379 -2.051
BeH2 beryllium dihydride 2.292 4.340 -2.048
CH3Br methyl bromide 3.563 5.610 -2.047
Cl2 Chlorine diatomic 2.565 4.610 -2.045
SF6 Sulfur Hexafluoride 2.477 4.490 -2.013
CH3CH2COOH Propanoic Acid 4.952 6.960 -2.008
C4H8O2 Ethyl acetate 6.630 8.620 -1.990
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.062 8.049 -1.987
CH2CHCH2CH3 1-Butene 5.862 7.830 -1.968
C4H10O 1-Butanol 6.616 8.570 -1.953
CH3CCH propyne 3.613 5.550 -1.937
H2Se Hydrogen selenide 2.843 4.770 -1.927
P Phosphorus atom 1.711 3.630 -1.919
C3H7ONO Propyl nitrite 6.595 8.500 -1.905
CH2CHCHO Acrolein 4.478 6.379 -1.901
CF3Cl Methane, chlorotrifluoro- 2.756 4.650 -1.894
CH3CH2CH2CH3 Butane 6.166 8.020 -1.853
CF3CHF2 pentafluoroethane 2.820 4.623 -1.803
HCOOC2H5 Ethyl formate 5.122 6.880 -1.758
C3F6 hexafluoropropene 4.088 5.838 -1.751
OCS Carbonyl sulfide 3.342 5.090 -1.749
CH3CH2CHO Propanal 4.610 6.350 -1.740
CH2CO Ketene 2.674 4.400 -1.726
AsH3 Arsine 3.763 5.468 -1.705
C3H6O3 1,3,5-Trioxane 5.316 7.020 -1.704
HBr hydrogen bromide 1.926 3.616 -1.690
CH2CHCH3 Propene 4.320 5.990 -1.670
C2H5CN ethyl cyanide 4.584 6.240 -1.656
C2N2 Cyanogen 3.368 5.015 -1.647
CH3COCH3 Acetone 4.623 6.270 -1.646
N2 Nitrogen diatomic 0.067 1.710 -1.643
C2H2 Acetylene 1.877 3.487 -1.609
H2S Hydrogen sulfide 2.026 3.631 -1.605
CH3Cl Methyl chloride 2.820 4.416 -1.596
C3H7OH 1-Propanol 5.097 6.670 -1.573
N2H4 Hydrazine 1.890 3.460 -1.570
CHONH2 formamide 2.510 4.080 -1.570
CHONH2 formamide 2.510 4.080 -1.570
CH3SH Methanethiol 3.640 5.186 -1.546
CH2CCH2 allene 4.146 5.690 -1.544
Xe Xenon atom 2.462 4.005 -1.543
C3H6 Cyclopropane 4.100 5.640 -1.540
SiH4 Silane 3.253 4.777 -1.525
CH3NO2 Methane, nitro- 3.291 4.800 -1.509
SO3 Sulfur trioxide 2.792 4.297 -1.506
CH3OCH3 Dimethyl ether 3.663 5.160 -1.496
F2SO Thionyl Fluoride 2.431 3.927 -1.496
PF5 Phosphorus pentafluoride 2.158 3.650 -1.492
C2H4 Ethylene 2.703 4.188 -1.485
SO2 Sulfur dioxide 2.407 3.882 -1.475
GeF4 Germanium tetrafluoride 2.578 4.050 -1.472
CH3CH2OH Ethanol 3.646 5.112 -1.466
O3 Ozone 1.645 3.079 -1.434
HCl Hydrogen chloride 1.186 2.515 -1.329
NO2 Nitrogen dioxide 1.615 2.910 -1.296
C2H4O Ethylene oxide 3.141 4.431 -1.289
PH3 Phosphine 2.956 4.237 -1.280
CHF3 Methane, trifluoro- 1.529 2.801 -1.272
HCOOH Formic acid 2.064 3.319 -1.255
N2O Nitrous oxide 1.747 2.998 -1.251
C3H8 Propane 4.675 5.921 -1.247
HCOOH Formic acid 2.111 3.319 -1.208
CH3NH2 methyl amine 2.546 3.754 -1.208
CH3CN Acetonitrile 3.081 4.280 -1.199
NH3 Ammonia 0.947 2.103 -1.155
NF3 Nitrogen trifluoride 1.655 2.810 -1.155
CH2F2 Methane, difluoro- 1.619 2.761 -1.141
BF3 Borane, trifluoro- 1.324 2.420 -1.095
C2H6 Ethane 3.137 4.226 -1.090
CH3OH Methyl alcohol 2.131 3.210 -1.078
HCN Hydrogen cyanide 1.517 2.593 -1.077
H2CO Formaldehyde 1.695 2.770 -1.075
CH3CHO Acetaldehyde 3.204 4.278 -1.074
B2H6 Diborane 4.042 5.115 -1.073
C2H6 Ethane 3.201 4.226 -1.025
CO2 Carbon dioxide 1.529 2.507 -0.978
H2O Water 0.612 1.501 -0.889
CH3F Methyl fluoride 1.688 2.540 -0.852
GeH4 Germane 3.925 4.770 -0.845
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.880 1.698 -0.818
O2 Oxygen diatomic 0.798 1.562 -0.764
CH4 Methane 1.711 2.448 -0.737
CO Carbon monoxide 1.248 1.953 -0.705
N2 Nitrogen diatomic 1.024 1.710 -0.686
F2 Fluorine diatomic 0.484 1.160 -0.677
C10H8 Azulene 14.939 15.520 -0.581
HF Hydrogen fluoride 0.254 0.800 -0.546
K Potassium atom 51.032 43.400 7.632
CaO Calcium monoxide 13.004 2.841 10.164