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Comparison of polarizabilities for B3PW91/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.071    
C60 Buckminsterfullerene 69.451 79.000 -9.549
SiH3Cl chlorosilane 4.465 9.113 -4.648
C16H10 Pyrene 25.215 29.720 -4.505
ClF3 Chlorine trifluoride 3.024 7.483 -4.460
ClF3 Chlorine trifluoride 3.543 7.483 -3.940
C14H10 Anthracene 22.844 26.700 -3.856
CH2ClCH2CH3 Propane, 1-chloro- 6.202 10.000 -3.798
Li Lithium atom 20.575 24.330 -3.755
CH2ClCH2CH3 Propane, 1-chloro- 6.268 10.000 -3.732
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.161 17.886 -3.725
TiCl4 Titanium tetrachloride 11.419 15.001 -3.582
PBr3 Phosphorus tribromide 11.082 14.380 -3.298
C24H12 Coronene 39.309 42.499 -3.190
(CH3)3CC(CH3)3 tetramethylbutane 12.507 15.610 -3.103
CSe2 Carbon diselenide 8.329 11.269 -2.940
CHBr3 bromoform 8.915 11.840 -2.925
GeCl4 Germanium Tetrachloride 9.608 12.490 -2.883
C10H22 Decane 16.282 19.100 -2.818
CH2ClCHCl2 1,1,2-trichloroethane 7.453 10.260 -2.807
AsCl3 Arsenous trichloride 8.568 11.370 -2.802
CH2CHCHCH2 1,3-Butadiene 6.094 8.881 -2.787
C10H8 naphthalene 14.629 17.400 -2.771
BCl3 Borane, trichloro- 5.969 8.700 -2.731
C9H20 Nonane 14.640 17.370 -2.730
CCl3CHO trichloroacetaldehyde 7.855 10.500 -2.645
Cl2CS Thiophosgene 7.016 9.573 -2.556
C6H15N triethylamine 10.836 13.380 -2.544
CS2 Carbon disulfide 6.231 8.749 -2.518
C6H5OCH3 Anisole 10.601 13.100 -2.498
As4 Arsenic tetramer 14.884 17.293 -2.409
C6H5CHCH2 Styrene 12.019 14.409 -2.390
C6H5CHO benzaldehyde 10.413 12.800 -2.388
HCCCl Chloroacetylene 3.719 6.070 -2.350
CH2Br2 dibromomethane 6.355 8.680 -2.325
CH3CHBrCH3 i-propyl bromide 7.277 9.600 -2.323
CH2Cl2 Methylene chloride 4.342 6.659 -2.318
BBr3 Boron tribromide 9.044 11.351 -2.307
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.107 8.401 -2.293
C2H3Br vinyl bromide 5.355 7.590 -2.235
C8H18 Octane 13.004 15.239 -2.235
C6H4Cl2 1,3-dichlorobenzene 11.532 13.729 -2.198
C6H5OH phenol 8.784 10.909 -2.126
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.888 8.000 -2.113
C6H5Cl chlorobenzene 9.753 11.861 -2.107
C6H5NH2 aniline 9.480 11.581 -2.101
C6H12 hex-1-ene 9.563 11.650 -2.088
CHFCl2 fluorodichloromethane 4.524 6.611 -2.086
Si2H6 disilane 7.346 9.410 -2.064
C6H5F Fluorobenzene 8.159 10.200 -2.041
C6H12 Cyclohexane 8.969 11.000 -2.031
BeH2 beryllium dihydride 2.318 4.340 -2.022
C7H16 heptane 11.373 13.371 -1.998
C6H5CH3 toluene 9.902 11.861 -1.958
C2H6O2S Dimethyl sulfone 6.445 8.401 -1.956
C10H16 adamantane 13.995 15.930 -1.934
C3H7OC3H7 di-n-propyl ether 10.286 12.219 -1.933
CH3SCH3 Dimethyl sulfide 5.618 7.550 -1.932
Cl2 Chlorine diatomic 2.684 4.610 -1.926
C6H4O2 parabenzoquinone 9.317 11.229 -1.913
C4H5N Pyrrole 6.031 7.940 -1.908
C6H10O cyclohexanone 9.167 11.061 -1.894
C12H10 biphenyl 17.777 19.640 -1.863
C2H4S Thiirane 5.062 6.910 -1.848
CH3CH2SH ethanethiol 5.536 7.380 -1.843
C3H7OC3H7 di-n-propyl ether 10.384 12.219 -1.835
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.670 6.499 -1.830
C5H10O 3-Pentanone 8.109 9.930 -1.821
CH2CHCH2CH2CH3 1-pentene 7.833 9.650 -1.816
C2H8N2 Ethylenediamine 5.392 7.200 -1.809
CH3CH2SH ethanethiol 5.575 7.380 -1.805
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.702 6.499 -1.797
P Phosphorus atom 1.835 3.630 -1.795
CH3CH2CH2Br n-propyl bromide 7.288 9.070 -1.782
CHCCH2CH3 1-Butyne 5.630 7.410 -1.780
CH3CH2CH2CN Butanenitrile 6.623 8.400 -1.777
C3H8O2 Methane, dimethoxy- 5.925 7.700 -1.775
C5H11N Piperidine 8.558 10.320 -1.762
CF2Cl2 difluorodichloromethane 4.610 6.370 -1.761
CH2ClCH2OH 2-Chloroethanol 5.120 6.880 -1.760
N2O4 Dinitrogen tetroxide 4.739 6.495 -1.756
C4H4O Furan 5.481 7.230 -1.749
C4H10O Methyl propyl ether 7.131 8.860 -1.729
Br2 Bromine diatomic 4.704 6.431 -1.727
NH2CH2CH2CH3 1-Propanamine 5.973 7.700 -1.727
CH2CHCH2CH2CH3 1-pentene 7.929 9.650 -1.721
C5H11N Piperidine 8.610 10.320 -1.709
C5H8O Cyclopentanone 7.553 9.250 -1.697
BrCN Cyanogen bromide 4.127 5.824 -1.696
C5H10 Cyclopentane 7.476 9.170 -1.694
CH3Br methyl bromide 3.932 5.610 -1.678
H2Se Hydrogen selenide 3.096 4.770 -1.674
C2H5Br Ethyl bromide 5.629 7.280 -1.651
CH3COCH2CH3 2-Butanone 6.561 8.190 -1.629
C3H4N2 1H-Imidazole 5.475 7.090 -1.615
C3H8O2 Methane, dimethoxy- 6.105 7.700 -1.594
C4H6O2 2,3-Butanedione 6.630 8.201 -1.570
CH3CCH propyne 3.988 5.550 -1.562
CH2CHCHO Acrolein 4.826 6.379 -1.553
C3H7NO dimethylformamide 6.263 7.809 -1.547
CH2CHCH2CH3 1-Butene 6.297 7.830 -1.533
C4H10O 1-Butanol 7.041 8.570 -1.529
CH3CH2COOH Propanoic Acid 5.441 6.960 -1.520
C4H2 Diacetylene 5.298 6.811 -1.513
CH3CH(CH3)CH3 Isobutane 6.518 8.009 -1.491
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.571 8.049 -1.478
C4H8O2 Ethyl acetate 7.144 8.620 -1.476
AsH3 Arsine 3.995 5.468 -1.473
CH3CH2CH2CH3 Butane 6.550 8.020 -1.469
H2S Hydrogen sulfide 2.170 3.631 -1.460
CH3Cl Methyl chloride 2.970 4.416 -1.446
CF3Br Bromotrifluoromethane 4.205 5.650 -1.446
SiH4 Silane 3.346 4.777 -1.432
C3H7ONO Propyl nitrite 7.074 8.500 -1.426
OCS Carbonyl sulfide 3.672 5.090 -1.418
CH2CHCHO Acrolein 4.972 6.379 -1.407
C3F8 perfluoropropane 5.120 6.525 -1.404
CF3Cl Methane, chlorotrifluoro- 3.252 4.650 -1.398
HBr hydrogen bromide 2.224 3.616 -1.392
CH2FCl fluorochloromethane 3.122 4.509 -1.387
CH2CO Ketene 3.037 4.400 -1.363
C3H7ONO Propyl nitrite 7.147 8.500 -1.353
Cl Chlorine atom 0.832 2.180 -1.348
CH2CHCH3 Propene 4.665 5.990 -1.324
C3H5Cl 1-Propene, 3-chloro- 6.085 7.400 -1.315
CH3CH2CHO Propanal 5.038 6.350 -1.311
HCOOC2H5 Ethyl formate 5.578 6.880 -1.303
CH3SH Methanethiol 3.895 5.186 -1.291
HCl Hydrogen chloride 1.257 2.515 -1.257
C2H5CN ethyl cyanide 5.002 6.240 -1.238
N2H4 Hydrazine 2.226 3.460 -1.234
C2H4 Ethylene 2.955 4.188 -1.232
CHF2Cl difluorochloromethane 3.218 4.440 -1.221
C3H7OH 1-Propanol 5.450 6.670 -1.220
C3H7OH 1-Propanol 5.457 6.670 -1.213
SeF6 Selenium hexafluoride 4.112 5.320 -1.208
PH3 Phosphine 3.057 4.237 -1.180
CH2CCH2 allene 4.528 5.690 -1.162
CHONH2 formamide 2.934 4.080 -1.146
CHONH2 formamide 2.934 4.080 -1.146
O3 Ozone 1.937 3.079 -1.142
C2N2 Cyanogen 3.878 5.015 -1.137
CH3NO2 Methane, nitro- 3.689 4.800 -1.111
C2F6 hexafluoroethane 3.558 4.668 -1.110
CF3CHF2 pentafluoroethane 3.521 4.623 -1.102
CF3CH2F 1,1,1,2-tetrafluoroethane 3.485 4.549 -1.065
Ar Argon atom 0.605 1.664 -1.059
C2H4O Ethylene oxide 3.380 4.431 -1.051
SO2 Sulfur dioxide 2.865 3.882 -1.017
B Boron atom 2.025 3.030 -1.005
SO3 Sulfur trioxide 3.338 4.297 -0.959
SF6 Sulfur Hexafluoride 3.539 4.490 -0.951
C3H8 Propane 4.973 5.921 -0.948
B2H6 Diborane 4.174 5.115 -0.941
CH3NH2 methyl amine 2.818 3.754 -0.935
NO2 Nitrogen dioxide 1.981 2.910 -0.929
HCOOH Formic acid 2.407 3.319 -0.912
F2SO Thionyl Fluoride 3.021 3.927 -0.906
N2O Nitrous oxide 2.104 2.998 -0.894
C2H6 Ethane 3.339 4.226 -0.888
NH3 Ammonia 1.215 2.103 -0.888
CH3OH Methyl alcohol 2.324 3.210 -0.885
CH3CN Acetonitrile 3.417 4.280 -0.862
HCOOH Formic acid 2.458 3.319 -0.861
C3F6 hexafluoropropene 4.983 5.838 -0.856
GeF4 Germanium tetrafluoride 3.195 4.050 -0.854
HCN Hydrogen cyanide 1.752 2.593 -0.841
NF3 Nitrogen trifluoride 1.973 2.810 -0.837
H2CO Formaldehyde 1.945 2.770 -0.824
CHF3 Methane, trifluoro- 1.983 2.801 -0.818
C2H6 Ethane 3.411 4.226 -0.815
CH2F2 Methane, difluoro- 1.945 2.761 -0.815
CH3CHO Acetaldehyde 3.531 4.278 -0.748
H2O Water 0.759 1.501 -0.742
C3H2N2 Malononitrile 5.056 5.790 -0.734
C2H5F fluoroethane 3.453 4.164 -0.711
PF5 Phosphorus pentafluoride 2.962 3.650 -0.688
CO2 Carbon dioxide 1.852 2.507 -0.655
CH3F Methyl fluoride 1.902 2.540 -0.638
CH4 Methane 1.840 2.448 -0.608
O2 Oxygen diatomic 0.967 1.562 -0.595
FCN Cyanogen fluoride 1.968 2.550 -0.582
GeH4 Germane 4.199 4.770 -0.571
NO Nitric oxide 1.130 1.698 -0.568
CO Carbon monoxide 1.420 1.953 -0.533
O2 Oxygen diatomic 1.035 1.562 -0.527
B3N3H6 borazine 7.492 8.000 -0.508
N2 Nitrogen diatomic 1.273 1.710 -0.437
F2 Fluorine diatomic 0.777 1.160 -0.383
HF Hydrogen fluoride 0.419 0.800 -0.382
CO Carbon monoxide 1.573 1.953 -0.380
Ne Neon atom 0.183 0.381 -0.198
Be Beryllium atom 5.429 5.600 -0.171
N2 Nitrogen diatomic 1.794 1.710 0.084
Na Sodium atom 24.258 24.110 0.148
C10H8 Azulene 16.039 15.520 0.519
CaO Calcium monoxide 12.392 2.841 9.551