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Comparison of polarizabilities for PBE1PBE/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 3.898    
K Potassium atom 5.287 43.400 -38.113
C60 Buckminsterfullerene 50.991 79.000 -28.009
C24H12 Coronene 27.991 42.499 -14.508
C16H10 Pyrene 17.309 29.720 -12.411
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 6.198 17.886 -11.688
C10H22 Decane 8.226 19.100 -10.874
C9H20 Nonane 7.384 17.370 -9.986
As4 Arsenic tetramer 7.670 17.293 -9.623
(CH3)3CC(CH3)3 tetramethylbutane 6.396 15.610 -9.214
PBr3 Phosphorus tribromide 5.208 14.380 -9.172
C10H8 naphthalene 9.486 17.400 -7.914
C6H15N triethylamine 5.578 13.380 -7.802
BBr3 Boron tribromide 3.710 11.351 -7.641
CSe2 Carbon diselenide 3.914 11.269 -7.356
SiH3Cl chlorosilane 2.002 9.113 -7.112
C6H4Cl2 1,3-dichlorobenzene 6.824 13.729 -6.905
C3H7OC3H7 di-n-propyl ether 5.347 12.219 -6.872
AsCl3 Arsenous trichloride 4.555 11.370 -6.815
C3H7OC3H7 di-n-propyl ether 5.427 12.219 -6.793
C6H12 hex-1-ene 4.989 11.650 -6.661
C6H5CHO benzaldehyde 6.492 12.800 -6.308
CH2Br2 dibromomethane 2.424 8.680 -6.256
CCl4 Carbon tetrachloride 3.759 10.002 -6.243
Cl2CS Thiophosgene 3.401 9.573 -6.172
Si2H6 disilane 3.243 9.410 -6.167
CS2 Carbon disulfide 2.789 8.749 -5.959
BCl3 Borane, trichloro- 2.741 8.700 -5.959
C5H10O 3-Pentanone 4.265 9.930 -5.665
ClF3 Chlorine trifluoride 2.004 7.483 -5.479
CH2CHCHCH2 1,3-Butadiene 3.460 8.881 -5.420
CHCl3 Chloroform 2.844 8.129 -5.285
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.758 8.000 -5.243
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.227 8.401 -5.173
C5H8O Cyclopentanone 4.106 9.250 -5.144
C4H10O Methyl propyl ether 3.724 8.860 -5.136
C6H6 Benzene 4.910 9.959 -5.050
C2H5Br Ethyl bromide 2.345 7.280 -4.935
CH3SCH3 Dimethyl sulfide 2.627 7.550 -4.923
CH3CH2CH2CN Butanenitrile 3.493 8.400 -4.907
C4H10O 1-Butanol 3.667 8.570 -4.902
Br2 Bromine diatomic 1.604 6.431 -4.827
ClF3 Chlorine trifluoride 2.665 7.483 -4.818
CH3CH2SH ethanethiol 2.564 7.380 -4.816
CH3CH2CH2CH3 Butane 3.215 8.020 -4.805
CH3CH2SH ethanethiol 2.579 7.380 -4.801
C10H8 Azulene 10.872 15.520 -4.648
CH2Cl2 Methylene chloride 2.016 6.659 -4.644
NH2CH2CH2CH3 1-Propanamine 3.069 7.700 -4.631
C4H8O2 Ethyl acetate 4.013 8.620 -4.607
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.473 8.049 -4.577
C3H7ONO Propyl nitrite 3.949 8.500 -4.551
CH2CHCH2CH3 1-Butene 3.291 7.830 -4.539
C2H4S Thiirane 2.393 6.910 -4.517
CHCCH2CH3 1-Butyne 2.928 7.410 -4.482
C4H5N Pyrrole 3.540 7.940 -4.400
HCCCl Chloroacetylene 1.746 6.070 -4.324
CH2ClCH2OH 2-Chloroethanol 2.626 6.880 -4.254
CH3SOCH3 Dimethyl sulfoxide 3.720 7.969 -4.249
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.326 6.499 -4.173
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.341 6.499 -4.159
CH3Br methyl bromide 1.475 5.610 -4.135
BrCN Cyanogen bromide 1.763 5.824 -4.061
C4H4O Furan 3.209 7.230 -4.021
CH3CH2COOH Propanoic Acid 3.037 6.960 -3.923
AsH3 Arsine 1.573 5.468 -3.895
CF2Cl2 difluorodichloromethane 2.490 6.370 -3.881
C3H7OH 1-Propanol 2.826 6.670 -3.844
C3H4N2 1H-Imidazole 3.251 7.090 -3.839
C4H2 Diacetylene 3.022 6.811 -3.788
HCOOC2H5 Ethyl formate 3.123 6.880 -3.758
CH3CH2CHO Propanal 2.594 6.350 -3.756
C2H6O2S Dimethyl sulfone 4.709 8.401 -3.692
H2Se Hydrogen selenide 1.095 4.770 -3.675
CH2CHCHO Acrolein 2.728 6.379 -3.651
CH3COCH3 Acetone 2.624 6.270 -3.646
CF3Br Bromotrifluoromethane 2.020 5.650 -3.631
C2H5CN ethyl cyanide 2.644 6.240 -3.596
CH2CHCH3 Propene 2.444 5.990 -3.545
C3H6O3 1,3,5-Trioxane 3.476 7.020 -3.543
CH2CHCHO Acrolein 2.842 6.379 -3.537
C3H8 Propane 2.401 5.921 -3.520
CH3CCH propyne 2.075 5.550 -3.475
CH3SH Methanethiol 1.734 5.186 -3.453
C3H6 Cyclopropane 2.221 5.640 -3.419
Cl2 Chlorine diatomic 1.202 4.610 -3.408
GeH4 Germane 1.399 4.770 -3.371
OCS Carbonyl sulfide 1.737 5.090 -3.353
SiH4 Silane 1.459 4.777 -3.318
CH3OCH3 Dimethyl ether 2.051 5.160 -3.109
CH3Cl Methyl chloride 1.323 4.416 -3.093
CH2CCH2 allene 2.601 5.690 -3.089
CH3CH2OH Ethanol 2.028 5.112 -3.084
HBr hydrogen bromide 0.532 3.616 -3.084
B2H6 Diborane 2.053 5.115 -3.062
BeH2 beryllium dihydride 1.347 4.340 -2.993
PH3 Phosphine 1.357 4.237 -2.880
CF3Cl Methane, chlorotrifluoro- 1.818 4.650 -2.832
C2N2 Cyanogen 2.221 5.015 -2.793
P Phosphorus atom 0.847 3.630 -2.783
H2S Hydrogen sulfide 0.856 3.631 -2.774
CH2CO Ketene 1.717 4.400 -2.683
C2H4 Ethylene 1.538 4.188 -2.650
C2H6 Ethane 1.587 4.226 -2.639
C2H4O Ethylene oxide 1.795 4.431 -2.636
C2H6 Ethane 1.606 4.226 -2.620
CH3NO2 Methane, nitro- 2.196 4.800 -2.604
CH3CHO Acetaldehyde 1.796 4.278 -2.482
C3F6 hexafluoropropene 3.357 5.838 -2.482
CH3CN Acetonitrile 1.808 4.280 -2.471
CHONH2 formamide 1.670 4.080 -2.410
C2H2 Acetylene 1.087 3.487 -2.400
CHONH2 formamide 1.691 4.080 -2.388
CF3CHF2 pentafluoroethane 2.237 4.623 -2.387
CH3NH2 methyl amine 1.449 3.754 -2.304
SO2 Sulfur dioxide 1.581 3.882 -2.301
GeF4 Germanium tetrafluoride 1.771 4.050 -2.278
SeF6 Selenium hexafluoride 3.046 5.320 -2.274
N2H4 Hydrazine 1.356 3.460 -2.104
HCl Hydrogen chloride 0.423 2.515 -2.092
F2SO Thionyl Fluoride 1.888 3.927 -2.039
O3 Ozone 1.060 3.079 -2.020
CH3OH Methyl alcohol 1.217 3.210 -1.993
HCOOH Formic acid 1.379 3.319 -1.940
HCOOH Formic acid 1.418 3.319 -1.901
SO3 Sulfur trioxide 2.450 4.297 -1.847
H2CO Formaldehyde 0.948 2.770 -1.821
N2O Nitrous oxide 1.242 2.998 -1.756
NO2 Nitrogen dioxide 1.165 2.910 -1.746
CH2F2 Methane, difluoro- 1.052 2.761 -1.709
NF3 Nitrogen trifluoride 1.102 2.810 -1.708
HCN Hydrogen cyanide 0.896 2.593 -1.697
CHF3 Methane, trifluoro- 1.124 2.801 -1.677
CH4 Methane 0.816 2.448 -1.632
SF6 Sulfur Hexafluoride 2.890 4.490 -1.600
CH3F Methyl fluoride 0.943 2.540 -1.597
PF5 Phosphorus pentafluoride 2.073 3.650 -1.577
BF3 Borane, trifluoro- 0.925 2.420 -1.495
CO2 Carbon dioxide 1.029 2.507 -1.478
NH3 Ammonia 0.650 2.103 -1.453
CO Carbon monoxide 0.690 1.953 -1.263
NO Nitric oxide 0.547 1.698 -1.151
O2 Oxygen diatomic 0.427 1.562 -1.135
O2 Oxygen diatomic 0.468 1.562 -1.094
H2O Water 0.417 1.501 -1.084
N2 Nitrogen diatomic 0.630 1.710 -1.081
F2 Fluorine diatomic 0.264 1.160 -0.896
N2 Nitrogen diatomic 0.889 1.710 -0.821
HF Hydrogen fluoride 0.176 0.800 -0.624
CaO Calcium monoxide 8.444 2.841 5.603