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Comparison of polarizabilities for M06-2X/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.408    
C24H12 Coronene 35.511 42.499 -6.988
C16H10 Pyrene 22.800 29.720 -6.920
C10H8 naphthalene 13.223 17.400 -4.176
CSe2 Carbon diselenide 7.213 11.269 -4.056
(CH3)3CC(CH3)3 tetramethylbutane 11.622 15.610 -3.988
PBr3 Phosphorus tribromide 10.458 14.380 -3.922
C10H22 Decane 15.206 19.100 -3.893
GeCl4 Germanium Tetrachloride 8.769 12.490 -3.721
C9H20 Nonane 13.671 17.370 -3.699
Xe Xenon atom 0.502 4.005 -3.504
CCl3CHO trichloroacetaldehyde 7.038 10.500 -3.462
CH2CHCHCH2 1,3-Butadiene 5.444 8.881 -3.437
CH3CHBrCH3 i-propyl bromide 6.173 9.600 -3.427
C6H4Cl2 1,3-dichlorobenzene 10.340 13.729 -3.390
C6H15N triethylamine 10.028 13.380 -3.352
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.353 8.401 -3.047
AsCl3 Arsenous trichloride 8.365 11.370 -3.005
HCCCl Chloroacetylene 3.126 6.070 -2.944
CH3CH2CH2Br n-propyl bromide 6.197 9.070 -2.873
C6H12 hex-1-ene 8.835 11.650 -2.815
C3H7OC3H7 di-n-propyl ether 9.559 12.219 -2.661
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.346 8.000 -2.654
C3H7OC3H7 di-n-propyl ether 9.685 12.219 -2.534
H2Se Hydrogen selenide 2.319 4.770 -2.451
CH3CH2CH2CN Butanenitrile 6.042 8.400 -2.358
CHCCH2CH3 1-Butyne 5.090 7.410 -2.320
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.180 6.499 -2.319
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.205 6.499 -2.295
C5H8O Cyclopentanone 6.971 9.250 -2.279
C3H4N2 1H-Imidazole 4.824 7.090 -2.265
SeF6 Selenium hexafluoride 3.065 5.320 -2.255
NH2CH2CH2CH3 1-Propanamine 5.460 7.700 -2.239
C4H2 Diacetylene 4.580 6.811 -2.230
P Phosphorus atom 1.417 3.630 -2.213
CH2ClCH2OH 2-Chloroethanol 4.680 6.880 -2.200
CH3CH2SH ethanethiol 5.193 7.380 -2.187
C4H8O2 Ethyl acetate 6.484 8.620 -2.136
BeH2 beryllium dihydride 2.210 4.340 -2.131
Cl2 Chlorine diatomic 2.505 4.610 -2.105
CH3CH2COOH Propanoic Acid 4.860 6.960 -2.100
C3H7ONO Propyl nitrite 6.414 8.500 -2.086
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.992 8.049 -2.058
C4H10O 1-Butanol 6.522 8.570 -2.047
CH2CHCH3 Propene 4.257 5.990 -1.732
H2S Hydrogen sulfide 1.915 3.631 -1.716
C2N2 Cyanogen 3.319 5.015 -1.696
CHONH2 formamide 2.458 4.080 -1.622
CHONH2 formamide 2.458 4.080 -1.622
C2H2 Acetylene 1.870 3.487 -1.617
HCl Hydrogen chloride 0.942 2.515 -1.573
C3H6 Cyclopropane 4.068 5.640 -1.572
N2H4 Hydrazine 1.890 3.460 -1.570
C2H4 Ethylene 2.661 4.188 -1.526
SiH4 Silane 3.276 4.777 -1.501
O3 Ozone 1.697 3.079 -1.382
C3H8 Propane 4.613 5.921 -1.309
NO2 Nitrogen dioxide 1.632 2.910 -1.279
PH3 Phosphine 2.962 4.237 -1.274
SO2 Sulfur dioxide 2.625 3.882 -1.258
CH3NH2 methyl amine 2.506 3.754 -1.248
N2O Nitrous oxide 1.761 2.998 -1.236
BF3 Borane, trifluoro- 1.250 2.420 -1.170
NH3 Ammonia 0.943 2.103 -1.160
H2CO Formaldehyde 1.642 2.770 -1.127
C2H6 Ethane 3.099 4.226 -1.127
CH3OH Methyl alcohol 2.087 3.210 -1.123
HCN Hydrogen cyanide 1.514 2.593 -1.080
C2H6 Ethane 3.157 4.226 -1.070
CO2 Carbon dioxide 1.515 2.507 -0.992
CH3F Methyl fluoride 1.636 2.540 -0.904
H2O Water 0.608 1.501 -0.893
O2 Oxygen diatomic 0.727 1.562 -0.835
NO Nitric oxide 0.885 1.698 -0.814
CH4 Methane 1.695 2.448 -0.753
O2 Oxygen diatomic 0.810 1.562 -0.751
C10H8 Azulene 14.802 15.520 -0.718
CO Carbon monoxide 1.239 1.953 -0.714
F2 Fluorine diatomic 0.481 1.160 -0.679
N2 Nitrogen diatomic 1.035 1.710 -0.675
CO Carbon monoxide 1.402 1.953 -0.551
HF Hydrogen fluoride 0.253 0.800 -0.547