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Comparison of polarizabilities for M06-2X/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 3.887    
C24H12 Coronene 26.914 42.499 -15.585
C16H10 Pyrene 16.768 29.720 -12.952
C10H22 Decane 8.256 19.100 -10.843
C9H20 Nonane 7.433 17.370 -9.937
PBr3 Phosphorus tribromide 5.108 14.380 -9.272
(CH3)3CC(CH3)3 tetramethylbutane 6.422 15.610 -9.188
GeCl4 Germanium Tetrachloride 4.379 12.490 -8.111
C10H8 naphthalene 9.309 17.400 -8.091
C6H15N triethylamine 5.612 13.380 -7.768
CSe2 Carbon diselenide 3.955 11.269 -7.315
C6H4Cl2 1,3-dichlorobenzene 6.728 13.729 -7.001
AsCl3 Arsenous trichloride 4.463 11.370 -6.907
C3H7OC3H7 di-n-propyl ether 5.361 12.219 -6.859
C3H7OC3H7 di-n-propyl ether 5.446 12.219 -6.773
C6H12 hex-1-ene 5.002 11.650 -6.648
CCl3CHO trichloroacetaldehyde 3.983 10.500 -6.517
CH3CHBrCH3 i-propyl bromide 3.208 9.600 -6.392
CH2CHCH2CH2CH3 1-pentene 4.077 9.650 -5.573
CH2CHCHCH2 1,3-Butadiene 3.392 8.881 -5.489
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.757 8.000 -5.244
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.159 8.401 -5.242
C5H8O Cyclopentanone 4.101 9.250 -5.149
CH3CH2CH2CN Butanenitrile 3.473 8.400 -4.927
C4H10O 1-Butanol 3.689 8.570 -4.880
CH3CH2SH ethanethiol 2.596 7.380 -4.784
C10H8 Azulene 10.821 15.520 -4.699
C4H8O2 Ethyl acetate 3.975 8.620 -4.644
NH2CH2CH2CH3 1-Propanamine 3.087 7.700 -4.613
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.463 8.049 -4.586
C3H7ONO Propyl nitrite 3.941 8.500 -4.559
CHCCH2CH3 1-Butyne 2.928 7.410 -4.482
HCCCl Chloroacetylene 1.735 6.070 -4.335
CH2ClCH2OH 2-Chloroethanol 2.632 6.880 -4.249
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.316 6.499 -4.183
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.321 6.499 -4.179
CH3CH2COOH Propanoic Acid 3.023 6.960 -3.937
C4H2 Diacetylene 2.939 6.811 -3.872
C3H4N2 1H-Imidazole 3.239 7.090 -3.851
H2Se Hydrogen selenide 1.105 4.770 -3.665
CH2CHCH3 Propene 2.445 5.990 -3.544
C3H8 Propane 2.418 5.921 -3.503
Cl2 Chlorine diatomic 1.196 4.610 -3.414
C3H6 Cyclopropane 2.235 5.640 -3.405
SiH4 Silane 1.491 4.777 -3.287
BeH2 beryllium dihydride 1.259 4.340 -3.081
P Phosphorus atom 0.639 3.630 -2.991
C2N2 Cyanogen 2.144 5.015 -2.870
PH3 Phosphine 1.395 4.237 -2.841
H2S Hydrogen sulfide 0.883 3.631 -2.748
C2H4 Ethylene 1.536 4.188 -2.651
C2H6 Ethane 1.594 4.226 -2.632
C2H6 Ethane 1.610 4.226 -2.616
SeF6 Selenium hexafluoride 2.770 5.320 -2.550
CHONH2 formamide 1.663 4.080 -2.417
CHONH2 formamide 1.684 4.080 -2.395
C2H2 Acetylene 1.092 3.487 -2.395
CH3NH2 methyl amine 1.464 3.754 -2.289
SO2 Sulfur dioxide 1.620 3.882 -2.262
HCl Hydrogen chloride 0.430 2.515 -2.085
N2H4 Hydrazine 1.385 3.460 -2.075
CH3OH Methyl alcohol 1.218 3.210 -1.992
O3 Ozone 1.089 3.079 -1.990
H2CO Formaldehyde 0.944 2.770 -1.826
N2O Nitrous oxide 1.241 2.998 -1.756
HCN Hydrogen cyanide 0.891 2.593 -1.702
CH4 Methane 0.825 2.448 -1.623
NO2 Nitrogen dioxide 1.300 2.910 -1.610
CH3F Methyl fluoride 0.932 2.540 -1.608
BF3 Borane, trifluoro- 0.890 2.420 -1.530
CO2 Carbon dioxide 1.022 2.507 -1.486
NH3 Ammonia 0.661 2.103 -1.441
CO Carbon monoxide 0.680 1.953 -1.273
NO Nitric oxide 0.543 1.698 -1.155
O2 Oxygen diatomic 0.425 1.562 -1.137
O2 Oxygen diatomic 0.468 1.562 -1.094
N2 Nitrogen diatomic 0.629 1.710 -1.082
H2O Water 0.425 1.501 -1.076
CO Carbon monoxide 0.884 1.953 -1.069
F2 Fluorine diatomic 0.261 1.160 -0.899
HF Hydrogen fluoride 0.178 0.800 -0.622