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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 7.310    
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 4.753 9.113 -4.361
C16H10 Pyrene 25.653 29.720 -4.067
ClF3 Chlorine trifluoride 3.537 7.483 -3.946
PBr3 Phosphorus tribromide 10.633 14.380 -3.747
C24H12 Coronene 39.531 42.499 -2.969
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.969 17.886 -2.917
CSe2 Carbon diselenide 8.588 11.269 -2.682
CH2Br2 dibromomethane 6.027 8.680 -2.653
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
CH2CHCHCH2 1,3-Butadiene 6.396 8.881 -2.485
CCl3CHO trichloroacetaldehyde 8.018 10.500 -2.482
CCl4 Carbon tetrachloride 7.531 10.002 -2.472
CS2 Carbon disulfide 6.299 8.749 -2.450
Cl2CS Thiophosgene 7.153 9.573 -2.419
BCl3 Borane, trichloro- 6.306 8.700 -2.394
(CH3)3CC(CH3)3 tetramethylbutane 13.275 15.610 -2.334
C10H8 naphthalene 15.142 17.400 -2.258
CH2Cl2 Methylene chloride 4.442 6.659 -2.218
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.205 8.401 -2.195
Br2 Bromine diatomic 4.248 6.431 -2.183
CHCl3 Chloroform 5.960 8.129 -2.169
HCCCl Chloroacetylene 3.922 6.070 -2.147
CH3CHBrCH3 i-propyl bromide 7.476 9.600 -2.124
C6H5CHO benzaldehyde 10.717 12.800 -2.083
C10H22 Decane 17.066 19.100 -2.034
Cl2 Chlorine diatomic 2.640 4.610 -1.970
C9H20 Nonane 15.407 17.370 -1.963
C6H15N triethylamine 11.457 13.380 -1.923
BrCN Cyanogen bromide 3.930 5.824 -1.893
CF2Cl2 difluorodichloromethane 4.497 6.370 -1.874
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.152 8.000 -1.849
BeH2 beryllium dihydride 2.513 4.340 -1.828
CH3Br methyl bromide 3.785 5.610 -1.825
P Phosphorus atom 1.817 3.630 -1.813
CF3Br Bromotrifluoromethane 3.849 5.650 -1.801
C2H6O2S Dimethyl sulfone 6.655 8.401 -1.746
HBr hydrogen bromide 1.910 3.616 -1.706
C6H4Cl2 1,3-dichlorobenzene 12.024 13.729 -1.705
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.801 6.499 -1.698
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.829 6.499 -1.671
CH3SCH3 Dimethyl sulfide 5.880 7.550 -1.670
CH3CH2CH2Br n-propyl bromide 7.400 9.070 -1.669
C2H4S Thiirane 5.266 6.910 -1.644
H2Se Hydrogen selenide 3.139 4.770 -1.631
C2H5Br Ethyl bromide 5.665 7.280 -1.616
C6H12 hex-1-ene 10.080 11.650 -1.570
CF3Cl Methane, chlorotrifluoro- 3.090 4.650 -1.560
CH2ClCH2OH 2-Chloroethanol 5.327 6.880 -1.553
CH3CH2CH2CN Butanenitrile 6.863 8.400 -1.537
CH3CH2SH ethanethiol 5.865 7.380 -1.514
C4H5N Pyrrole 6.435 7.940 -1.505
C5H10O 3-Pentanone 8.447 9.930 -1.483
OCS Carbonyl sulfide 3.618 5.090 -1.472
C3H7OC3H7 di-n-propyl ether 10.752 12.219 -1.467
As4 Arsenic tetramer 15.837 17.293 -1.456
CHCCH2CH3 1-Butyne 5.963 7.410 -1.447
Si2H6 disilane 7.972 9.410 -1.437
C4H10O Methyl propyl ether 7.426 8.860 -1.433
CH3CH2SH ethanethiol 5.954 7.380 -1.426
C4H4O Furan 5.806 7.230 -1.424
C6H6 Benzene 8.541 9.959 -1.419
H2S Hydrogen sulfide 2.216 3.631 -1.415
CH3SOCH3 Dimethyl sulfoxide 6.557 7.969 -1.412
NH2CH2CH2CH3 1-Propanamine 6.306 7.700 -1.394
SeF6 Selenium hexafluoride 3.926 5.320 -1.394
C5H8O Cyclopentanone 7.856 9.250 -1.393
CH2CHCHO Acrolein 4.989 6.379 -1.391
CH2CHCH2CH2CH3 1-pentene 8.271 9.650 -1.379
CH3Cl Methyl chloride 3.053 4.416 -1.363
C3H7ONO Propyl nitrite 7.143 8.500 -1.357
C3H7OC3H7 di-n-propyl ether 10.865 12.219 -1.355
CH3CH2COOH Propanoic Acid 5.611 6.960 -1.349
SF6 Sulfur Hexafluoride 3.153 4.490 -1.337
C3H4N2 1H-Imidazole 5.759 7.090 -1.330
CH3CCH propyne 4.235 5.550 -1.315
CF3CHF2 pentafluoroethane 3.331 4.623 -1.292
C4H8O2 Ethyl acetate 7.362 8.620 -1.258
HCl Hydrogen chloride 1.279 2.515 -1.236
CH2CHCHO Acrolein 5.152 6.379 -1.228
C4H2 Diacetylene 5.596 6.811 -1.214
C4H10O 1-Butanol 7.362 8.570 -1.207
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.844 8.049 -1.206
HCOOC2H5 Ethyl formate 5.687 6.880 -1.193
O3 Ozone 1.897 3.079 -1.182
CH2CO Ketene 3.218 4.400 -1.182
GeF4 Germanium tetrafluoride 2.875 4.050 -1.175
CH2CHCH2CH3 1-Butene 6.665 7.830 -1.165
C3H6O3 1,3,5-Trioxane 5.861 7.020 -1.159
AsH3 Arsine 4.318 5.468 -1.150
C2N2 Cyanogen 3.873 5.015 -1.141
CH3CH2CHO Propanal 5.216 6.350 -1.133
CH3SH Methanethiol 4.058 5.186 -1.128
SiH4 Silane 3.651 4.777 -1.127
N2H4 Hydrazine 2.345 3.460 -1.115
CH3OCH3 Dimethyl ether 4.046 5.160 -1.114
SO2 Sulfur dioxide 2.796 3.882 -1.087
CH3CH2CH2CH3 Butane 6.933 8.020 -1.086
C2H2 Acetylene 2.410 3.487 -1.077
SO3 Sulfur trioxide 3.221 4.297 -1.076
C3F6 hexafluoropropene 4.765 5.838 -1.073
CHONH2 formamide 3.016 4.080 -1.063
CH3NO2 Methane, nitro- 3.737 4.800 -1.063
NF3 Nitrogen trifluoride 1.750 2.810 -1.060
CHONH2 formamide 3.020 4.080 -1.059
F2SO Thionyl Fluoride 2.874 3.927 -1.053
C2H5CN ethyl cyanide 5.194 6.240 -1.046
CH3CH2OH Ethanol 4.069 5.112 -1.043
CH2CHCH3 Propene 4.960 5.990 -1.030
PF5 Phosphorus pentafluoride 2.629 3.650 -1.021
CH3COCH3 Acetone 5.269 6.270 -1.001
C2H4 Ethylene 3.193 4.188 -0.995
C3H7OH 1-Propanol 5.698 6.670 -0.971
NO2 Nitrogen dioxide 1.946 2.910 -0.965
C3H6 Cyclopropane 4.676 5.640 -0.964
C2H4O Ethylene oxide 3.482 4.431 -0.949
CHF3 Methane, trifluoro- 1.856 2.801 -0.945
CH2F2 Methane, difluoro- 1.864 2.761 -0.897
N2O Nitrous oxide 2.107 2.998 -0.891
HCOOH Formic acid 2.431 3.319 -0.889
PH3 Phosphine 3.354 4.237 -0.882
CH2CCH2 allene 4.815 5.690 -0.875
HCOOH Formic acid 2.462 3.319 -0.857
CH3OH Methyl alcohol 2.368 3.210 -0.841
CH3NH2 methyl amine 2.942 3.754 -0.811
H2CO Formaldehyde 1.960 2.770 -0.809
NH3 Ammonia 1.308 2.103 -0.794
BF3 Borane, trifluoro- 1.639 2.420 -0.781
CH3CN Acetonitrile 3.536 4.280 -0.743
HCN Hydrogen cyanide 1.856 2.593 -0.738
H2O Water 0.784 1.501 -0.718
C2H6 Ethane 3.526 4.226 -0.700
O2 Oxygen diatomic 0.886 1.562 -0.676
CO2 Carbon dioxide 1.834 2.507 -0.674
CH3F Methyl fluoride 1.886 2.540 -0.654
C3H8 Propane 5.279 5.921 -0.642
C2H6 Ethane 3.609 4.226 -0.617
CH3CHO Acetaldehyde 3.668 4.278 -0.610
NO Nitric oxide 1.096 1.698 -0.603
B2H6 Diborane 4.516 5.115 -0.600
O2 Oxygen diatomic 0.965 1.562 -0.597
F2 Fluorine diatomic 0.646 1.160 -0.514
CH4 Methane 1.942 2.448 -0.506
CO Carbon monoxide 1.479 1.953 -0.474
N2 Nitrogen diatomic 1.268 1.710 -0.442
HF Hydrogen fluoride 0.362 0.800 -0.438
CO Carbon monoxide 1.563 1.953 -0.390
GeH4 Germane 4.465 4.770 -0.305
N2 Nitrogen diatomic 2.778 1.710 1.068
C10H8 Azulene 16.751 15.520 1.231
CaO Calcium monoxide 5.573 2.841 2.732