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Comparison of polarizabilities for PBE1PBE/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.342    
C60 Buckminsterfullerene 71.654 79.000 -7.346
ClF3 Chlorine trifluoride 2.821 7.483 -4.662
ClF3 Chlorine trifluoride 3.358 7.483 -4.125
SiH3Cl chlorosilane 5.008 9.113 -4.106
PBr3 Phosphorus tribromide 10.488 14.380 -3.892
C16H10 Pyrene 26.217 29.720 -3.503
CSe2 Carbon diselenide 7.961 11.269 -3.308
AsCl3 Arsenous trichloride 8.272 11.370 -3.098
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.874 17.886 -3.012
BBr3 Boron tribromide 8.527 11.351 -2.824
BCl3 Borane, trichloro- 5.905 8.700 -2.795
CH2Br2 dibromomethane 5.899 8.680 -2.781
CS2 Carbon disulfide 5.994 8.749 -2.755
Cl2CS Thiophosgene 6.842 9.573 -2.730
CCl4 Carbon tetrachloride 7.311 10.002 -2.692
As4 Arsenic tetramer 14.861 17.293 -2.432
CH2CHCHCH2 1,3-Butadiene 6.494 8.881 -2.386
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.024 8.401 -2.376
CHCl3 Chloroform 5.793 8.129 -2.336
CH2Cl2 Methylene chloride 4.348 6.659 -2.311
Br2 Bromine diatomic 4.151 6.431 -2.281
(CH3)3CC(CH3)3 tetramethylbutane 13.361 15.610 -2.249
HCCCl Chloroacetylene 3.888 6.070 -2.181
C10H8 naphthalene 15.341 17.400 -2.059
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.991 8.000 -2.010
C6H5CHO benzaldehyde 10.825 12.800 -1.976
Cl2 Chlorine diatomic 2.638 4.610 -1.972
CF2Cl2 difluorodichloromethane 4.401 6.370 -1.970
BrCN Cyanogen bromide 3.873 5.824 -1.951
C24H12 Coronene 40.613 42.499 -1.886
H2Se Hydrogen selenide 2.900 4.770 -1.870
C6H4Cl2 1,3-dichlorobenzene 11.860 13.729 -1.869
CF3Br Bromotrifluoromethane 3.788 5.650 -1.863
CH3Br methyl bromide 3.748 5.610 -1.862
C9H20 Nonane 15.552 17.370 -1.819
C10H22 Decane 17.290 19.100 -1.809
C6H15N triethylamine 11.576 13.380 -1.804
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.728 6.499 -1.771
C2H4S Thiirane 5.140 6.910 -1.770
BeH2 beryllium dihydride 2.588 4.340 -1.752
CH3SCH3 Dimethyl sulfide 5.817 7.550 -1.733
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.773 6.499 -1.727
P Phosphorus atom 1.911 3.630 -1.719
C2H6O2S Dimethyl sulfone 6.686 8.401 -1.715
C2H5Br Ethyl bromide 5.578 7.280 -1.703
HBr hydrogen bromide 1.915 3.616 -1.701
CH3CH2SH ethanethiol 5.742 7.380 -1.638
CH2ClCH2OH 2-Chloroethanol 5.248 6.880 -1.632
CF3Cl Methane, chlorotrifluoro- 3.041 4.650 -1.609
CH3CH2SH ethanethiol 5.792 7.380 -1.588
OCS Carbonyl sulfide 3.529 5.090 -1.562
C4H5N Pyrrole 6.409 7.940 -1.531
CH3CH2CH2CN Butanenitrile 6.912 8.400 -1.488
SeF6 Selenium hexafluoride 3.846 5.320 -1.474
C6H12 hex-1-ene 10.178 11.650 -1.473
C4H4O Furan 5.772 7.230 -1.458
C5H10O 3-Pentanone 8.504 9.930 -1.426
C6H6 Benzene 8.552 9.959 -1.407
H2S Hydrogen sulfide 2.227 3.631 -1.403
CH3SOCH3 Dimethyl sulfoxide 6.573 7.969 -1.396
CHCCH2CH3 1-Butyne 6.017 7.410 -1.393
CH3Cl Methyl chloride 3.044 4.416 -1.372
NH2CH2CH2CH3 1-Propanamine 6.329 7.700 -1.371
C5H8O Cyclopentanone 7.884 9.250 -1.365
C3H4N2 1H-Imidazole 5.725 7.090 -1.364
AsH3 Arsine 4.125 5.468 -1.343
CH3CH2COOH Propanoic Acid 5.626 6.960 -1.334
CH2CHCHO Acrolein 5.047 6.379 -1.333
C3H7OC3H7 di-n-propyl ether 10.891 12.219 -1.329
C4H10O Methyl propyl ether 7.544 8.860 -1.316
O3 Ozone 1.767 3.079 -1.312
CF3CHF2 pentafluoroethane 3.329 4.623 -1.295
CH3CCH propyne 4.283 5.550 -1.267
C3H7ONO Propyl nitrite 7.241 8.500 -1.259
CH2CO Ketene 3.157 4.400 -1.243
SF6 Sulfur Hexafluoride 3.249 4.490 -1.241
HCl Hydrogen chloride 1.285 2.515 -1.229
C3H7OC3H7 di-n-propyl ether 10.994 12.219 -1.225
C4H8O2 Ethyl acetate 7.415 8.620 -1.205
CH2CHCHO Acrolein 5.191 6.379 -1.188
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.862 8.049 -1.188
CH3SH Methanethiol 4.000 5.186 -1.186
SO2 Sulfur dioxide 2.718 3.882 -1.164
N2H4 Hydrazine 2.311 3.460 -1.149
C4H10O 1-Butanol 7.434 8.570 -1.135
C2N2 Cyanogen 3.879 5.015 -1.135
CH3NO2 Methane, nitro- 3.671 4.800 -1.128
HCOOC2H5 Ethyl formate 5.761 6.880 -1.120
CH2CHCH2CH3 1-Butene 6.725 7.830 -1.105
C2H2 Acetylene 2.394 3.487 -1.093
C3F6 hexafluoropropene 4.752 5.838 -1.087
SO3 Sulfur trioxide 3.212 4.297 -1.085
C3H6O3 1,3,5-Trioxane 5.936 7.020 -1.083
CH3CH2CHO Propanal 5.274 6.350 -1.076
F2SO Thionyl Fluoride 2.853 3.927 -1.074
NF3 Nitrogen trifluoride 1.740 2.810 -1.070
C4H2 Diacetylene 5.742 6.811 -1.069
GeF4 Germanium tetrafluoride 2.989 4.050 -1.061
CHONH2 formamide 3.024 4.080 -1.056
CHONH2 formamide 3.024 4.080 -1.056
NO2 Nitrogen dioxide 1.856 2.910 -1.055
C2H5CN ethyl cyanide 5.199 6.240 -1.041
CH3CH2CH2CH3 Butane 6.988 8.020 -1.032
Si2H6 disilane 8.399 9.410 -1.011
CH3OCH3 Dimethyl ether 4.149 5.160 -1.010
CH3CH2OH Ethanol 4.109 5.112 -1.003
CH3COCH3 Acetone 5.269 6.270 -1.001
CH2CHCH3 Propene 4.991 5.990 -0.999
C3H6 Cyclopropane 4.646 5.640 -0.994
C2H4 Ethylene 3.194 4.188 -0.994
N2O Nitrous oxide 2.037 2.998 -0.961
C2H4O Ethylene oxide 3.486 4.431 -0.945
CHF3 Methane, trifluoro- 1.860 2.801 -0.940
C3H7OH 1-Propanol 5.748 6.670 -0.922
HCOOH Formic acid 2.428 3.319 -0.892
CH2F2 Methane, difluoro- 1.890 2.761 -0.870
CH2CCH2 allene 4.827 5.690 -0.863
HCOOH Formic acid 2.466 3.319 -0.854
PF5 Phosphorus pentafluoride 2.830 3.650 -0.820
CH3OH Methyl alcohol 2.417 3.210 -0.793
NH3 Ammonia 1.310 2.103 -0.792
CH3NH2 methyl amine 2.967 3.754 -0.787
H2CO Formaldehyde 1.991 2.770 -0.779
PH3 Phosphine 3.477 4.237 -0.760
HCN Hydrogen cyanide 1.835 2.593 -0.758
BF3 Borane, trifluoro- 1.676 2.420 -0.744
CH3CN Acetonitrile 3.536 4.280 -0.743
SiH4 Silane 4.041 4.777 -0.736
O2 Oxygen diatomic 0.842 1.562 -0.720
H2O Water 0.786 1.501 -0.716
CO2 Carbon dioxide 1.800 2.507 -0.707
C2H6 Ethane 3.571 4.226 -0.655
O2 Oxygen diatomic 0.917 1.562 -0.645
NO Nitric oxide 1.053 1.698 -0.645
CH3F Methyl fluoride 1.930 2.540 -0.610
C3H8 Propane 5.314 5.921 -0.608
CH3CHO Acetaldehyde 3.690 4.278 -0.588
C2H6 Ethane 3.639 4.226 -0.587
F2 Fluorine diatomic 0.616 1.160 -0.544
CO Carbon monoxide 1.438 1.953 -0.515
B2H6 Diborane 4.607 5.115 -0.509
N2 Nitrogen diatomic 1.223 1.710 -0.487
CH4 Methane 1.973 2.448 -0.475
HF Hydrogen fluoride 0.372 0.800 -0.429
GeH4 Germane 4.413 4.770 -0.357
H2 Hydrogen diatomic 0.451 0.787 -0.337
H2+ Hydrogen cation 0.340 0.469 -0.129
N2 Nitrogen diatomic 1.818 1.710 0.108
C10H8 Azulene 16.803 15.520 1.283
CaO Calcium monoxide 6.509 2.841 3.668