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Comparison of polarizabilities for M06-2X/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.919    
C16H10 Pyrene 27.073 29.720 -2.647
PBr3 Phosphorus tribromide 12.037 14.380 -2.343
CSe2 Carbon diselenide 9.220 11.269 -2.049
CHBr3 bromoform 9.792 11.840 -2.048
CH2CHCHCH2 1,3-Butadiene 6.939 8.881 -1.941
PCl3 Phosphorus trichloride 8.760 10.634 -1.874
AsCl3 Arsenous trichloride 9.572 11.370 -1.798
GeCl4 Germanium Tetrachloride 10.815 12.490 -1.675
BeH2 beryllium dihydride 2.667 4.340 -1.673
CH2Br2 dibromomethane 7.081 8.680 -1.599
(CH3)3CC(CH3)3 tetramethylbutane 14.034 15.610 -1.575
CCl3CHO trichloroacetaldehyde 8.962 10.500 -1.539
C2H3Br vinyl bromide 6.093 7.590 -1.497
HCCCl Chloroacetylene 4.662 6.070 -1.407
CH2Cl2 Methylene chloride 5.270 6.659 -1.390
CH3CHBrCH3 i-propyl bromide 8.234 9.600 -1.366
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.048 8.401 -1.353
C10H8 naphthalene 16.119 17.400 -1.281
CHFCl2 fluorodichloromethane 5.333 6.611 -1.277
PF3 Phosphorus trifluoride 3.164 4.414 -1.250
CCl2O Phosgene 5.551 6.790 -1.239
H2Se Hydrogen selenide 3.554 4.770 -1.216
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.822 8.030 -1.208
Cl2 Chlorine diatomic 3.416 4.610 -1.194
CH2CHCl Ethene, chloro- 5.227 6.410 -1.183
SeF6 Selenium hexafluoride 4.151 5.320 -1.168
CHCl3 Chloroform 6.975 8.129 -1.155
CH3Br methyl bromide 4.474 5.610 -1.136
C6H15N triethylamine 12.245 13.380 -1.135
C2H4S Thiirane 5.782 6.910 -1.128
CH3CH2Cl Ethyl chloride 5.473 6.590 -1.117
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.411 6.499 -1.088
HBr hydrogen bromide 2.542 3.616 -1.074
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.435 6.499 -1.064
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.971 8.000 -1.030
CF2Cl2 difluorodichloromethane 5.346 6.370 -1.025
CH3SCH3 Dimethyl sulfide 6.531 7.550 -1.019
CH3CHCl2 Ethane, 1,1-dichloro- 7.143 8.161 -1.018
C24H12 Coronene 41.496 42.499 -1.004
CH3CH2CH2CN Butanenitrile 7.405 8.400 -0.995
C9H20 Nonane 16.405 17.370 -0.965
C10H22 Decane 18.148 19.100 -0.951
O3 Ozone 2.139 3.079 -0.940
P Phosphorus atom 2.704 3.630 -0.926
C5H8O Cyclopentanone 8.330 9.250 -0.919
CH3CH2SH ethanethiol 6.460 7.380 -0.919
CH2CCl2 Ethene, 1,1-dichloro- 6.913 7.830 -0.917
CH3CH(NH2)CH3 2-Propanamine 6.859 7.769 -0.910
C2H5Br Ethyl bromide 6.382 7.280 -0.898
CH2ClCH2OH 2-Chloroethanol 5.996 6.880 -0.885
OCS Carbonyl sulfide 4.211 5.090 -0.880
CH3CH2SH ethanethiol 6.512 7.380 -0.868
NH2CH2CH2CH3 1-Propanamine 6.835 7.700 -0.865
CH3SOCH3 Dimethyl sulfoxide 7.111 7.969 -0.858
H2S Hydrogen sulfide 2.775 3.631 -0.856
CHCCH2CH3 1-Butyne 6.560 7.410 -0.850
CH3CH2CH2Br n-propyl bromide 8.221 9.070 -0.849
CH2FCl fluorochloromethane 3.686 4.509 -0.824
CH3CH2COOH Propanoic Acid 6.141 6.960 -0.819
CH3CCH propyne 4.751 5.550 -0.799
CH2CO Ketene 3.601 4.400 -0.799
CH3Cl Methyl chloride 3.632 4.416 -0.784
SO2 Sulfur dioxide 3.102 3.882 -0.781
C3H7ONO Propyl nitrite 7.720 8.500 -0.780
CH2CHCH2CH2CH3 1-pentene 8.876 9.650 -0.774
CH2CHCHO Acrolein 5.610 6.379 -0.769
C3H4N2 1H-Imidazole 6.330 7.090 -0.760
CH3CH2NH2 Ethylamine 5.119 5.870 -0.751
NF3 Nitrogen trifluoride 2.074 2.810 -0.736
HCl Hydrogen chloride 1.786 2.515 -0.729
C2N2 Cyanogen 4.292 5.015 -0.723
CH3COOH Acetic acid 4.442 5.149 -0.707
N2H4 Hydrazine 2.755 3.460 -0.705
NO2 Nitrogen dioxide 2.208 2.910 -0.702
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.194 7.880 -0.686
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.364 8.049 -0.686
CH3CH2CHO Propanal 5.668 6.350 -0.682
C3H7OC3H7 di-n-propyl ether 11.541 12.219 -0.679
CHONH2 formamide 3.402 4.080 -0.678
CH3NO2 Methane, nitro- 4.122 4.800 -0.677
CHONH2 formamide 3.405 4.080 -0.675
C2H4 Ethylene 3.539 4.188 -0.648
C4H8O2 Ethyl acetate 7.983 8.620 -0.637
C2H4O Ethylene oxide 3.794 4.431 -0.636
N2O Nitrous oxide 2.367 2.998 -0.631
C3H6 Cyclopropane 5.009 5.640 -0.631
CH3CH2OH Ethanol 4.485 5.112 -0.628
CH3OCH3 Dimethyl ether 4.535 5.160 -0.625
C2H2 Acetylene 2.862 3.487 -0.625
CH3CONH2 Acetamide 5.056 5.670 -0.614
C4H10O 1-Butanol 7.963 8.570 -0.606
CHF3 Methane, trifluoro- 2.206 2.801 -0.595
CH3OCHO methyl formate 4.455 5.050 -0.595
CH2CHCH3 Propene 5.401 5.990 -0.589
CH3CH(CH3)CH3 Isobutane 7.422 8.009 -0.587
CH2F2 Methane, difluoro- 2.186 2.761 -0.574
C6H4Cl2 1,3-dichlorobenzene 13.174 13.729 -0.556
HCOOH Formic acid 2.765 3.319 -0.554
H2CO Formaldehyde 2.224 2.770 -0.545
C3H7OC3H7 di-n-propyl ether 11.677 12.219 -0.542
O2 Oxygen diatomic 1.056 1.562 -0.505
NH3 Ammonia 1.610 2.103 -0.493
CH3OH Methyl alcohol 2.720 3.210 -0.490
SiH4 Silane 4.290 4.777 -0.488
BF3 Borane, trifluoro- 1.933 2.420 -0.487
C3H7OH 1-Propanol 6.200 6.670 -0.470
H2O Water 1.033 1.501 -0.468
CH3CHOHCH3 Isopropyl alcohol 6.209 6.670 -0.461
HCN Hydrogen cyanide 2.138 2.593 -0.455
C4H2 Diacetylene 6.363 6.811 -0.448
CH3NH2 methyl amine 3.323 3.754 -0.430
O2 Oxygen diatomic 1.133 1.562 -0.429
NO Nitric oxide 1.282 1.698 -0.417
CO2 Carbon dioxide 2.113 2.507 -0.395
CH3CN Acetonitrile 3.899 4.280 -0.381
CH3F Methyl fluoride 2.171 2.540 -0.369
F2 Fluorine diatomic 0.796 1.160 -0.364
PH3 Phosphine 3.875 4.237 -0.362
C2H6 Ethane 3.912 4.226 -0.314
CH3NHCH3 Dimethylamine 5.143 5.447 -0.305
FCN Cyanogen fluoride 2.260 2.550 -0.290
CO Carbon monoxide 1.666 1.953 -0.287
C2H6 Ethane 3.947 4.226 -0.280
CH3CHO Acetaldehyde 3.999 4.278 -0.279
HF Hydrogen fluoride 0.526 0.800 -0.274
N2 Nitrogen diatomic 1.436 1.710 -0.274
C3H8 Propane 5.700 5.921 -0.221
CH4 Methane 2.234 2.448 -0.214
H2 Hydrogen diatomic 0.591 0.787 -0.196
CO Carbon monoxide 1.833 1.953 -0.121
N(CH3)3 Trimethylamine 6.967 7.076 -0.109
H2+ Hydrogen cation 0.456 0.469 -0.013
C10H8 Azulene 17.772 15.520 2.252