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Comparison of polarizabilities for M06-2X/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.836    
K Potassium atom 29.385 43.400 -14.015
C60 Buckminsterfullerene 65.914 79.000 -13.086
C16H10 Pyrene 23.925 29.720 -5.795
C24H12 Coronene 37.073 42.499 -5.426
SiH3Cl chlorosilane 4.487 9.113 -4.626
PBr3 Phosphorus tribromide 9.944 14.380 -4.436
BBr3 Boron tribromide 6.979 11.351 -4.372
ClF3 Chlorine trifluoride 3.227 7.483 -4.256
CSe2 Carbon diselenide 7.125 11.269 -4.145
CH2Br2 dibromomethane 4.828 8.680 -3.852
ClF3 Chlorine trifluoride 3.853 7.483 -3.630
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.440 17.886 -3.446
C10H8 naphthalene 13.966 17.400 -3.434
GeCl4 Germanium Tetrachloride 9.147 12.490 -3.344
(CH3)3CC(CH3)3 tetramethylbutane 12.267 15.610 -3.343
C10H22 Decane 15.878 19.100 -3.222
BCl3 Borane, trichloro- 5.489 8.700 -3.211
CH3CHBrCH3 i-propyl bromide 6.462 9.600 -3.138
CCl3CHO trichloroacetaldehyde 7.422 10.500 -3.079
C9H20 Nonane 14.294 17.370 -3.077
CH2CHCHCH2 1,3-Butadiene 5.806 8.881 -3.074
Br2 Bromine diatomic 3.366 6.431 -3.066
CCl4 Carbon tetrachloride 6.983 10.002 -3.019
Cl2CS Thiophosgene 6.702 9.573 -2.870
C6H5CHO benzaldehyde 9.958 12.800 -2.842
C6H4Cl2 1,3-dichlorobenzene 10.892 13.729 -2.838
C6H15N triethylamine 10.575 13.380 -2.805
AsCl3 Arsenous trichloride 8.630 11.370 -2.740
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.674 8.401 -2.727
CS2 Carbon disulfide 6.041 8.749 -2.707
HCCCl Chloroacetylene 3.364 6.070 -2.706
CHCl3 Chloroform 5.473 8.129 -2.656
CH3CH2CH2Br n-propyl bromide 6.444 9.070 -2.626
CH2Cl2 Methylene chloride 4.063 6.659 -2.596
BrCN Cyanogen bromide 3.230 5.824 -2.593
CH3Br methyl bromide 3.121 5.610 -2.489
CF3Br Bromotrifluoromethane 3.200 5.650 -2.451
C2H5Br Ethyl bromide 4.837 7.280 -2.443
HBr hydrogen bromide 1.202 3.616 -2.414
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.612 8.000 -2.388
H2Se Hydrogen selenide 2.383 4.770 -2.387
C6H12 hex-1-ene 9.293 11.650 -2.358
BeH2 beryllium dihydride 2.135 4.340 -2.205
CF2Cl2 difluorodichloromethane 4.187 6.370 -2.183
C3H7OC3H7 di-n-propyl ether 10.050 12.219 -2.170
C4H5N Pyrrole 5.774 7.940 -2.166
C6H6 Benzene 7.794 9.959 -2.166
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.410 6.499 -2.089
C5H10O 3-Pentanone 7.849 9.930 -2.081
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.433 6.499 -2.066
C3H7OC3H7 di-n-propyl ether 10.156 12.219 -2.063
CH2CHCH2CH2CH3 1-pentene 7.617 9.650 -2.033
Cl2 Chlorine diatomic 2.601 4.610 -2.009
CHCCH2CH3 1-Butyne 5.403 7.410 -2.007
CH3CH2CH2CN Butanenitrile 6.412 8.400 -1.988
CH2ClCH2OH 2-Chloroethanol 4.900 6.880 -1.980
C4H4O Furan 5.252 7.230 -1.978
CH3SCH3 Dimethyl sulfide 5.589 7.550 -1.961
NH2CH2CH2CH3 1-Propanamine 5.761 7.700 -1.939
P Phosphorus atom 1.721 3.630 -1.909
C4H2 Diacetylene 4.912 6.811 -1.899
C4H10O Methyl propyl ether 6.963 8.860 -1.897
C5H8O Cyclopentanone 7.358 9.250 -1.891
Si2H6 disilane 7.547 9.410 -1.863
C3H4N2 1H-Imidazole 5.229 7.090 -1.861
C2H4S Thiirane 5.051 6.910 -1.859
AsH3 Arsine 3.610 5.468 -1.858
CH3CH2SH ethanethiol 5.537 7.380 -1.843
CH3CH2SH ethanethiol 5.538 7.380 -1.841
CF3Cl Methane, chlorotrifluoro- 2.848 4.650 -1.802
CH2CHCHO Acrolein 4.597 6.379 -1.782
CH3CCH propyne 3.804 5.550 -1.746
CH3CH2COOH Propanoic Acid 5.229 6.960 -1.732
CH2CHCH2CH3 1-Butene 6.109 7.830 -1.721
C4H10O 1-Butanol 6.849 8.570 -1.721
C4H8O2 Ethyl acetate 6.927 8.620 -1.693
C3H7ONO Propyl nitrite 6.814 8.500 -1.686
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.373 8.049 -1.677
CH3Cl Methyl chloride 2.810 4.416 -1.606
CH2CHCHO Acrolein 4.776 6.379 -1.603
CH3CH2CH2CH3 Butane 6.420 8.020 -1.600
CH3SOCH3 Dimethyl sulfoxide 6.396 7.969 -1.574
OCS Carbonyl sulfide 3.530 5.090 -1.560
CF3CHF2 pentafluoroethane 3.065 4.623 -1.559
H2S Hydrogen sulfide 2.109 3.631 -1.522
GeF4 Germanium tetrafluoride 2.531 4.050 -1.519
HCOOC2H5 Ethyl formate 5.374 6.880 -1.506
SeF6 Selenium hexafluoride 3.817 5.320 -1.503
N2H4 Hydrazine 1.962 3.460 -1.498
CH3CH2CHO Propanal 4.853 6.350 -1.497
HCl Hydrogen chloride 1.031 2.515 -1.484
CH2CHCH3 Propene 4.528 5.990 -1.462
CH2CO Ketene 2.939 4.400 -1.461
C2H2 Acetylene 2.042 3.487 -1.445
C3H6O3 1,3,5-Trioxane 5.585 7.020 -1.435
C3F6 hexafluoropropene 4.424 5.838 -1.414
C2N2 Cyanogen 3.610 5.015 -1.405
C2H5CN ethyl cyanide 4.846 6.240 -1.394
CH3COCH3 Acetone 4.882 6.270 -1.388
SiH4 Silane 3.396 4.777 -1.381
C3H7OH 1-Propanol 5.301 6.670 -1.369
C2H6O2S Dimethyl sulfone 7.034 8.401 -1.367
As4 Arsenic tetramer 15.938 17.293 -1.355
CH3OCH3 Dimethyl ether 3.815 5.160 -1.345
CH2CCH2 allene 4.354 5.690 -1.336
C3H6 Cyclopropane 4.308 5.640 -1.332
CHONH2 formamide 2.753 4.080 -1.326
CHONH2 formamide 2.753 4.080 -1.326
CH3CH2OH Ethanol 3.788 5.112 -1.324
C2H4 Ethylene 2.866 4.188 -1.321
CH3SH Methanethiol 3.869 5.186 -1.317
CH3NO2 Methane, nitro- 3.565 4.800 -1.235
O3 Ozone 1.873 3.079 -1.207
PH3 Phosphine 3.108 4.237 -1.128
NH3 Ammonia 0.976 2.103 -1.127
C2H4O Ethylene oxide 3.317 4.431 -1.113
CHF3 Methane, trifluoro- 1.691 2.801 -1.110
CH3NH2 methyl amine 2.648 3.754 -1.105
HCOOH Formic acid 2.263 3.319 -1.056
GeH4 Germane 3.717 4.770 -1.053
CH2F2 Methane, difluoro- 1.720 2.761 -1.040
C3H8 Propane 4.889 5.921 -1.032
NO2 Nitrogen dioxide 1.879 2.910 -1.031
NF3 Nitrogen trifluoride 1.783 2.810 -1.026
BF3 Borane, trifluoro- 1.404 2.420 -1.016
B2H6 Diborane 4.105 5.115 -1.011
HCOOH Formic acid 2.310 3.319 -1.009
CH3OH Methyl alcohol 2.211 3.210 -0.998
CH3CN Acetonitrile 3.286 4.280 -0.993
N2O Nitrous oxide 2.032 2.998 -0.966
C2H6 Ethane 3.262 4.226 -0.965
H2CO Formaldehyde 1.827 2.770 -0.942
HCN Hydrogen cyanide 1.665 2.593 -0.928
CH3CHO Acetaldehyde 3.398 4.278 -0.880
C2H6 Ethane 3.349 4.226 -0.877
H2O Water 0.648 1.501 -0.853
CH3F Methyl fluoride 1.759 2.540 -0.781
SO2 Sulfur dioxide 3.103 3.882 -0.780
CO2 Carbon dioxide 1.764 2.507 -0.743
O2 Oxygen diatomic 0.822 1.562 -0.740
F2SO Thionyl Fluoride 3.199 3.927 -0.728
PF5 Phosphorus pentafluoride 2.958 3.650 -0.692
NO Nitric oxide 1.023 1.698 -0.675
CH4 Methane 1.801 2.448 -0.647
O2 Oxygen diatomic 0.920 1.562 -0.642
CO Carbon monoxide 1.349 1.953 -0.604
F2 Fluorine diatomic 0.595 1.160 -0.565
N2 Nitrogen diatomic 1.185 1.710 -0.525
HF Hydrogen fluoride 0.281 0.800 -0.520
CO Carbon monoxide 1.490 1.953 -0.463
SF6 Sulfur Hexafluoride 4.031 4.490 -0.459
SO3 Sulfur trioxide 4.075 4.297 -0.222
N2 Nitrogen diatomic 1.691 1.710 -0.019
C10H8 Azulene 15.572 15.520 0.052
CaO Calcium monoxide 13.486 2.841 10.646