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Comparison of polarizabilities for M06-2X/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.836    
C16H10 Pyrene 23.925 29.720 -5.795
C24H12 Coronene 37.073 42.499 -5.426
PBr3 Phosphorus tribromide 9.944 14.380 -4.436
CSe2 Carbon diselenide 7.125 11.269 -4.145
C10H8 naphthalene 13.966 17.400 -3.434
GeCl4 Germanium Tetrachloride 9.147 12.490 -3.344
(CH3)3CC(CH3)3 tetramethylbutane 12.267 15.610 -3.343
C10H22 Decane 15.878 19.100 -3.222
CH3CHBrCH3 i-propyl bromide 6.462 9.600 -3.138
CCl3CHO trichloroacetaldehyde 7.422 10.500 -3.079
C9H20 Nonane 14.294 17.370 -3.077
CH2CHCHCH2 1,3-Butadiene 5.806 8.881 -3.074
C6H4Cl2 1,3-dichlorobenzene 10.892 13.729 -2.838
C6H15N triethylamine 10.575 13.380 -2.805
AsCl3 Arsenous trichloride 8.630 11.370 -2.740
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.674 8.401 -2.727
HCCCl Chloroacetylene 3.364 6.070 -2.706
CH3CH2CH2Br n-propyl bromide 6.444 9.070 -2.626
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.612 8.000 -2.388
H2Se Hydrogen selenide 2.383 4.770 -2.387
C6H12 hex-1-ene 9.293 11.650 -2.358
BeH2 beryllium dihydride 2.135 4.340 -2.205
C3H7OC3H7 di-n-propyl ether 10.050 12.219 -2.170
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.410 6.499 -2.089
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.433 6.499 -2.066
C3H7OC3H7 di-n-propyl ether 10.156 12.219 -2.063
CH2CHCH2CH2CH3 1-pentene 7.617 9.650 -2.033
Cl2 Chlorine diatomic 2.601 4.610 -2.009
CHCCH2CH3 1-Butyne 5.403 7.410 -2.007
CH3CH2CH2CN Butanenitrile 6.412 8.400 -1.988
CH2ClCH2OH 2-Chloroethanol 4.900 6.880 -1.980
NH2CH2CH2CH3 1-Propanamine 5.761 7.700 -1.939
P Phosphorus atom 1.721 3.630 -1.909
C4H2 Diacetylene 4.912 6.811 -1.899
C5H8O Cyclopentanone 7.358 9.250 -1.891
C3H4N2 1H-Imidazole 5.229 7.090 -1.861
CH3CH2SH ethanethiol 5.538 7.380 -1.841
CH3CH2COOH Propanoic Acid 5.229 6.960 -1.732
C4H10O 1-Butanol 6.849 8.570 -1.721
C4H8O2 Ethyl acetate 6.904 8.620 -1.716
C3H7ONO Propyl nitrite 6.814 8.500 -1.686
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.373 8.049 -1.677
H2S Hydrogen sulfide 2.124 3.631 -1.506
SeF6 Selenium hexafluoride 3.817 5.320 -1.503
N2H4 Hydrazine 1.962 3.460 -1.498
HCl Hydrogen chloride 1.044 2.515 -1.471
CH2CHCH3 Propene 4.521 5.990 -1.469
C2H2 Acetylene 2.039 3.487 -1.448
C2N2 Cyanogen 3.610 5.015 -1.405
SiH4 Silane 3.399 4.777 -1.379
C3H6 Cyclopropane 4.298 5.640 -1.342
C2H4 Ethylene 2.852 4.188 -1.336
CHONH2 formamide 2.753 4.080 -1.326
CHONH2 formamide 2.753 4.080 -1.326
O3 Ozone 1.873 3.079 -1.207
NH3 Ammonia 0.973 2.103 -1.129
PH3 Phosphine 3.118 4.237 -1.119
CH3NH2 methyl amine 2.645 3.754 -1.109
C3H8 Propane 4.876 5.921 -1.046
NO2 Nitrogen dioxide 1.871 2.910 -1.039
BF3 Borane, trifluoro- 1.404 2.420 -1.016
CH3OH Methyl alcohol 2.211 3.210 -0.998
N2O Nitrous oxide 2.020 2.998 -0.978
C2H6 Ethane 3.262 4.226 -0.965
H2CO Formaldehyde 1.813 2.770 -0.956
HCN Hydrogen cyanide 1.658 2.593 -0.935
C2H6 Ethane 3.340 4.226 -0.887
H2O Water 0.645 1.501 -0.856
SO2 Sulfur dioxide 3.090 3.882 -0.792
CH3F Methyl fluoride 1.752 2.540 -0.788
CO2 Carbon dioxide 1.759 2.507 -0.748
O2 Oxygen diatomic 0.822 1.562 -0.740
NO Nitric oxide 1.023 1.698 -0.675
O2 Oxygen diatomic 0.916 1.562 -0.646
CH4 Methane 1.805 2.448 -0.643
CO Carbon monoxide 1.349 1.953 -0.604
F2 Fluorine diatomic 0.595 1.160 -0.565
N2 Nitrogen diatomic 1.176 1.710 -0.534
HF Hydrogen fluoride 0.281 0.800 -0.520
CO Carbon monoxide 1.490 1.953 -0.463
C10H8 Azulene 15.572 15.520 0.052