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Comparison of polarizabilities for M06-2X/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.426    
K Potassium atom 29.135 43.400 -14.265
C60 Buckminsterfullerene 71.487 79.000 -7.513
ClF3 Chlorine trifluoride 2.852 7.483 -4.631
SiH3Cl chlorosilane 4.854 9.113 -4.259
ClF3 Chlorine trifluoride 3.537 7.483 -3.946
C16H10 Pyrene 25.799 29.720 -3.921
PBr3 Phosphorus tribromide 10.633 14.380 -3.747
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.969 17.886 -2.917
C24H12 Coronene 39.703 42.499 -2.797
CSe2 Carbon diselenide 8.588 11.269 -2.682
CH2Br2 dibromomethane 6.054 8.680 -2.626
AsCl3 Arsenous trichloride 8.750 11.370 -2.620
GeCl4 Germanium Tetrachloride 9.950 12.490 -2.540
BBr3 Boron tribromide 8.831 11.351 -2.520
CCl4 Carbon tetrachloride 7.531 10.002 -2.472
CCl3CHO trichloroacetaldehyde 8.033 10.500 -2.467
CS2 Carbon disulfide 6.299 8.749 -2.450
Cl2CS Thiophosgene 7.153 9.573 -2.419
CH2CHCHCH2 1,3-Butadiene 6.478 8.881 -2.403
BCl3 Borane, trichloro- 6.306 8.700 -2.394
CH2Cl2 Methylene chloride 4.471 6.659 -2.188
Br2 Bromine diatomic 4.248 6.431 -2.183
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.235 8.401 -2.165
CHCl3 Chloroform 5.975 8.129 -2.154
C10H8 naphthalene 15.256 17.400 -2.144
HCCCl Chloroacetylene 3.944 6.070 -2.126
(CH3)3CC(CH3)3 tetramethylbutane 13.492 15.610 -2.118
CH3CHBrCH3 i-propyl bromide 7.569 9.600 -2.031
C6H5CHO benzaldehyde 10.797 12.800 -2.003
Cl2 Chlorine diatomic 2.640 4.610 -1.970
BrCN Cyanogen bromide 3.930 5.824 -1.893
CF2Cl2 difluorodichloromethane 4.497 6.370 -1.874
BeH2 beryllium dihydride 2.524 4.340 -1.816
P Phosphorus atom 1.817 3.630 -1.813
CF3Br Bromotrifluoromethane 3.849 5.650 -1.801
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.210 8.000 -1.791
CH3Br methyl bromide 3.829 5.610 -1.781
C10H22 Decane 17.364 19.100 -1.735
C6H15N triethylamine 11.654 13.380 -1.725
C9H20 Nonane 15.684 17.370 -1.686
HBr hydrogen bromide 1.940 3.616 -1.676
C2H6O2S Dimethyl sulfone 6.738 8.401 -1.662
C6H4Cl2 1,3-dichlorobenzene 12.081 13.729 -1.648
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.860 6.499 -1.640
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.883 6.499 -1.617
H2Se Hydrogen selenide 3.168 4.770 -1.602
C2H4S Thiirane 5.313 6.910 -1.597
CH3SCH3 Dimethyl sulfide 5.968 7.550 -1.582
CH3CH2CH2Br n-propyl bromide 7.498 9.070 -1.572
CF3Cl Methane, chlorotrifluoro- 3.090 4.650 -1.560
C2H5Br Ethyl bromide 5.731 7.280 -1.549
OCS Carbonyl sulfide 3.618 5.090 -1.472
CH2ClCH2OH 2-Chloroethanol 5.412 6.880 -1.469
As4 Arsenic tetramer 15.837 17.293 -1.456
CH3CH2CH2CN Butanenitrile 6.951 8.400 -1.449
C4H5N Pyrrole 6.518 7.940 -1.422
C6H12 hex-1-ene 10.245 11.650 -1.405
CH3CH2SH ethanethiol 5.976 7.380 -1.404
SeF6 Selenium hexafluoride 3.926 5.320 -1.394
C4H4O Furan 5.866 7.230 -1.364
CHCCH2CH3 1-Butyne 6.048 7.410 -1.362
C5H10O 3-Pentanone 8.573 9.930 -1.357
CH2CHCHO Acrolein 5.042 6.379 -1.337
SF6 Sulfur Hexafluoride 3.153 4.490 -1.337
C6H6 Benzene 8.626 9.959 -1.333
CH3SOCH3 Dimethyl sulfoxide 6.637 7.969 -1.333
H2S Hydrogen sulfide 2.310 3.631 -1.320
C5H8O Cyclopentanone 7.931 9.250 -1.319
CH3CH2SH ethanethiol 6.061 7.380 -1.318
CH3Cl Methyl chloride 3.098 4.416 -1.317
C4H10O Methyl propyl ether 7.566 8.860 -1.294
C3H7OC3H7 di-n-propyl ether 10.935 12.219 -1.284
CF3CHF2 pentafluoroethane 3.344 4.623 -1.279
C3H7ONO Propyl nitrite 7.228 8.500 -1.272
NH2CH2CH2CH3 1-Propanamine 6.430 7.700 -1.270
CH3CH2COOH Propanoic Acid 5.695 6.960 -1.265
C3H4N2 1H-Imidazole 5.826 7.090 -1.264
CH3CCH propyne 4.296 5.550 -1.254
CH2CHCH2CH2CH3 1-pentene 8.397 9.650 -1.253
Si2H6 disilane 8.170 9.410 -1.239
HCl Hydrogen chloride 1.330 2.515 -1.184
O3 Ozone 1.897 3.079 -1.182
GeF4 Germanium tetrafluoride 2.875 4.050 -1.175
C4H2 Diacetylene 5.637 6.811 -1.174
CH2CHCHO Acrolein 5.207 6.379 -1.173
C3H7OC3H7 di-n-propyl ether 11.055 12.219 -1.165
C4H8O2 Ethyl acetate 7.460 8.620 -1.160
CH2CO Ketene 3.248 4.400 -1.152
C2N2 Cyanogen 3.873 5.015 -1.141
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.925 8.049 -1.125
HCOOC2H5 Ethyl formate 5.767 6.880 -1.113
AsH3 Arsine 4.367 5.468 -1.101
SO2 Sulfur dioxide 2.796 3.882 -1.087
C3H6O3 1,3,5-Trioxane 5.936 7.020 -1.083
SO3 Sulfur trioxide 3.221 4.297 -1.076
C3F6 hexafluoropropene 4.765 5.838 -1.073
C4H10O 1-Butanol 7.505 8.570 -1.065
NF3 Nitrogen trifluoride 1.750 2.810 -1.060
CH3CH2CHO Propanal 5.291 6.350 -1.058
CH2CHCH2CH3 1-Butene 6.773 7.830 -1.058
F2SO Thionyl Fluoride 2.874 3.927 -1.053
CH3SH Methanethiol 4.146 5.186 -1.041
C2H2 Acetylene 2.453 3.487 -1.034
CH3NO2 Methane, nitro- 3.773 4.800 -1.027
CH3OCH3 Dimethyl ether 4.135 5.160 -1.025
PF5 Phosphorus pentafluoride 2.629 3.650 -1.021
N2H4 Hydrazine 2.442 3.460 -1.018
CHONH2 formamide 3.073 4.080 -1.006
CHONH2 formamide 3.076 4.080 -1.003
C2H5CN ethyl cyanide 5.254 6.240 -0.986
SiH4 Silane 3.802 4.777 -0.976
NO2 Nitrogen dioxide 1.946 2.910 -0.965
CH3CH2OH Ethanol 4.157 5.112 -0.955
CH3CH2CH2CH3 Butane 7.065 8.020 -0.955
CH2CHCH3 Propene 5.041 5.990 -0.948
CH3COCH3 Acetone 5.334 6.270 -0.936
C2H4 Ethylene 3.253 4.188 -0.935
CHF3 Methane, trifluoro- 1.870 2.801 -0.931
C3H6 Cyclopropane 4.736 5.640 -0.904
C2H4O Ethylene oxide 3.528 4.431 -0.903
N2O Nitrous oxide 2.107 2.998 -0.891
CH2F2 Methane, difluoro- 1.894 2.761 -0.867
C3H7OH 1-Propanol 5.808 6.670 -0.862
HCOOH Formic acid 2.472 3.319 -0.848
HCOOH Formic acid 2.501 3.319 -0.819
CH2CCH2 allene 4.874 5.690 -0.816
BF3 Borane, trifluoro- 1.639 2.420 -0.781
H2CO Formaldehyde 1.993 2.770 -0.777
CH3OH Methyl alcohol 2.443 3.210 -0.767
PH3 Phosphine 3.470 4.237 -0.766
CH3NH2 methyl amine 3.030 3.754 -0.724
HCN Hydrogen cyanide 1.870 2.593 -0.723
NH3 Ammonia 1.390 2.103 -0.713
CH3CN Acetonitrile 3.573 4.280 -0.706
O2 Oxygen diatomic 0.886 1.562 -0.676
CO2 Carbon dioxide 1.834 2.507 -0.674
H2O Water 0.862 1.501 -0.639
C2H6 Ethane 3.608 4.226 -0.618
CH3F Methyl fluoride 1.932 2.540 -0.608
NO Nitric oxide 1.096 1.698 -0.603
O2 Oxygen diatomic 0.965 1.562 -0.597
CH3CHO Acetaldehyde 3.716 4.278 -0.562
B2H6 Diborane 4.562 5.115 -0.554
C3H8 Propane 5.379 5.921 -0.542
C2H6 Ethane 3.688 4.226 -0.538
F2 Fluorine diatomic 0.646 1.160 -0.514
CO Carbon monoxide 1.479 1.953 -0.474
CH4 Methane 2.004 2.448 -0.444
N2 Nitrogen diatomic 1.268 1.710 -0.442
HF Hydrogen fluoride 0.405 0.800 -0.396
CO Carbon monoxide 1.563 1.953 -0.390
H2 Hydrogen diatomic 0.432 0.787 -0.355
GeH4 Germane 4.547 4.770 -0.223
H2+ Hydrogen cation 0.382 0.469 -0.088
N2 Nitrogen diatomic 2.778 1.710 1.068
C10H8 Azulene 16.877 15.520 1.357
CaO Calcium monoxide 5.573 2.841 2.732