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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 7.073    
K Potassium atom 29.950 43.400 -13.450
C60 Buckminsterfullerene 67.368 79.000 -11.632
C16H10 Pyrene 24.634 29.720 -5.086
SiH3Cl chlorosilane 4.432 9.113 -4.681
ClF3 Chlorine trifluoride 2.917 7.483 -4.566
C24H12 Coronene 38.119 42.499 -4.381
ClF3 Chlorine trifluoride 3.503 7.483 -3.980
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.931 17.886 -3.955
PBr3 Phosphorus tribromide 10.720 14.380 -3.660
GeCl4 Germanium Tetrachloride 9.402 12.490 -3.088
CSe2 Carbon diselenide 8.217 11.269 -3.053
(CH3)3CC(CH3)3 tetramethylbutane 12.632 15.610 -2.978
C10H8 naphthalene 14.459 17.400 -2.941
AsCl3 Arsenous trichloride 8.495 11.370 -2.875
CH2CHCHCH2 1,3-Butadiene 6.033 8.881 -2.848
BCl3 Borane, trichloro- 5.885 8.700 -2.815
CCl3CHO trichloroacetaldehyde 7.731 10.500 -2.769
CCl4 Carbon tetrachloride 7.295 10.002 -2.708
C10H22 Decane 16.395 19.100 -2.705
Cl2CS Thiophosgene 6.973 9.573 -2.600
BBr3 Boron tribromide 8.762 11.351 -2.589
C9H20 Nonane 14.806 17.370 -2.564
C6H5CHO benzaldehyde 10.296 12.800 -2.505
As4 Arsenic tetramer 14.799 17.293 -2.494
C6H15N triethylamine 10.907 13.380 -2.473
CS2 Carbon disulfide 6.291 8.749 -2.458
CH2Br2 dibromomethane 6.313 8.680 -2.367
HCCCl Chloroacetylene 3.719 6.070 -2.350
CH3CHBrCH3 i-propyl bromide 7.269 9.600 -2.331
CHCl3 Chloroform 5.803 8.129 -2.327
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.085 8.401 -2.315
CH2Cl2 Methylene chloride 4.365 6.659 -2.295
C6H4Cl2 1,3-dichlorobenzene 11.471 13.729 -2.258
BeH2 beryllium dihydride 2.205 4.340 -2.136
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.959 8.000 -2.042
Si2H6 disilane 7.369 9.410 -2.041
C6H12 hex-1-ene 9.629 11.650 -2.021
C2H6O2S Dimethyl sulfone 6.446 8.401 -1.955
C4H5N Pyrrole 6.043 7.940 -1.897
Cl2 Chlorine diatomic 2.734 4.610 -1.876
C6H6 Benzene 8.114 9.959 -1.845
C3H7OC3H7 di-n-propyl ether 10.381 12.219 -1.838
CH3SCH3 Dimethyl sulfide 5.716 7.550 -1.834
CF2Cl2 difluorodichloromethane 4.548 6.370 -1.823
CH3CH2CH2Br n-propyl bromide 7.285 9.070 -1.785
C2H4S Thiirane 5.130 6.910 -1.780
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.721 6.499 -1.778
CH3CH2CH2CN Butanenitrile 6.624 8.400 -1.776
BrCN Cyanogen bromide 4.048 5.824 -1.776
CH2CHCH2CH2CH3 1-pentene 7.878 9.650 -1.772
C5H10O 3-Pentanone 8.158 9.930 -1.772
P Phosphorus atom 1.869 3.630 -1.761
CHCCH2CH3 1-Butyne 5.653 7.410 -1.757
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.752 6.499 -1.748
Br2 Bromine diatomic 4.692 6.431 -1.740
C3H7OC3H7 di-n-propyl ether 10.484 12.219 -1.735
C4H4O Furan 5.501 7.230 -1.729
CH3CH2SH ethanethiol 5.654 7.380 -1.725
H2Se Hydrogen selenide 3.048 4.770 -1.722
CH2ClCH2OH 2-Chloroethanol 5.180 6.880 -1.700
CH3CH2SH ethanethiol 5.682 7.380 -1.698
C5H8O Cyclopentanone 7.578 9.250 -1.672
CH3SOCH3 Dimethyl sulfoxide 6.302 7.969 -1.668
NH2CH2CH2CH3 1-Propanamine 6.043 7.700 -1.657
C4H10O Methyl propyl ether 7.206 8.860 -1.654
C3H4N2 1H-Imidazole 5.448 7.090 -1.642
CH3Br methyl bromide 3.970 5.610 -1.640
C4H2 Diacetylene 5.183 6.811 -1.628
C2H5Br Ethyl bromide 5.665 7.280 -1.615
CH2CHCHO Acrolein 4.795 6.379 -1.584
CH3CCH propyne 4.011 5.550 -1.539
CF3Br Bromotrifluoromethane 4.118 5.650 -1.532
CH3CH2COOH Propanoic Acid 5.438 6.960 -1.523
AsH3 Arsine 3.947 5.468 -1.521
C3H7ONO Propyl nitrite 6.982 8.500 -1.518
CH2CHCH2CH3 1-Butene 6.340 7.830 -1.490
SeF6 Selenium hexafluoride 3.836 5.320 -1.484
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.587 8.049 -1.463
SiH4 Silane 3.319 4.777 -1.459
C4H8O2 Ethyl acetate 7.164 8.620 -1.456
C4H10O 1-Butanol 7.114 8.570 -1.455
CF3Cl Methane, chlorotrifluoro- 3.197 4.650 -1.453
CH2CHCHO Acrolein 4.947 6.379 -1.433
HBr hydrogen bromide 2.183 3.616 -1.433
OCS Carbonyl sulfide 3.672 5.090 -1.418
H2S Hydrogen sulfide 2.223 3.631 -1.407
CH3Cl Methyl chloride 3.035 4.416 -1.381
CH3CH2CH2CH3 Butane 6.656 8.020 -1.364
CH2CO Ketene 3.047 4.400 -1.353
HCOOC2H5 Ethyl formate 5.565 6.880 -1.315
C2H2 Acetylene 2.188 3.487 -1.299
CH3CH2CHO Propanal 5.054 6.350 -1.296
C2N2 Cyanogen 3.731 5.015 -1.284
CH2CHCH3 Propene 4.721 5.990 -1.269
HCl Hydrogen chloride 1.290 2.515 -1.224
C3H6O3 1,3,5-Trioxane 5.807 7.020 -1.213
C2H5CN ethyl cyanide 5.027 6.240 -1.213
CH3SH Methanethiol 3.979 5.186 -1.208
CH3COCH3 Acetone 5.070 6.270 -1.200
N2H4 Hydrazine 2.271 3.460 -1.189
CF3CHF2 pentafluoroethane 3.442 4.623 -1.182
C2H4 Ethylene 3.010 4.188 -1.177
C3H6 Cyclopropane 4.464 5.640 -1.176
CH3OCH3 Dimethyl ether 3.992 5.160 -1.168
CHONH2 formamide 2.916 4.080 -1.163
CHONH2 formamide 2.919 4.080 -1.160
CH2CCH2 allene 4.532 5.690 -1.158
PH3 Phosphine 3.087 4.237 -1.150
C3H7OH 1-Propanol 5.525 6.670 -1.145
CH3CH2OH Ethanol 3.968 5.112 -1.145
O3 Ozone 1.954 3.079 -1.125
SF6 Sulfur Hexafluoride 3.389 4.490 -1.101
CH3NO2 Methane, nitro- 3.699 4.800 -1.101
SO2 Sulfur dioxide 2.821 3.882 -1.061
SO3 Sulfur trioxide 3.237 4.297 -1.060
GeF4 Germanium tetrafluoride 2.992 4.050 -1.058
C3F6 hexafluoropropene 4.822 5.838 -1.017
C2H4O Ethylene oxide 3.427 4.431 -1.004
F2SO Thionyl Fluoride 2.928 3.927 -0.998
B2H6 Diborane 4.184 5.115 -0.931
NO2 Nitrogen dioxide 1.979 2.910 -0.931
HCOOH Formic acid 2.396 3.319 -0.923
NF3 Nitrogen trifluoride 1.898 2.810 -0.911
N2O Nitrous oxide 2.111 2.998 -0.886
HCOOH Formic acid 2.435 3.319 -0.884
CH3NH2 methyl amine 2.880 3.754 -0.873
CH3CN Acetonitrile 3.424 4.280 -0.856
CH3OH Methyl alcohol 2.358 3.210 -0.852
C3H8 Propane 5.075 5.921 -0.846
NH3 Ammonia 1.257 2.103 -0.845
HCN Hydrogen cyanide 1.749 2.593 -0.844
CHF3 Methane, trifluoro- 1.957 2.801 -0.843
C2H6 Ethane 3.406 4.226 -0.821
PF5 Phosphorus pentafluoride 2.832 3.650 -0.818
H2CO Formaldehyde 1.964 2.770 -0.805
CH2F2 Methane, difluoro- 1.959 2.761 -0.802
BF3 Borane, trifluoro- 1.627 2.420 -0.793
C2H6 Ethane 3.494 4.226 -0.732
H2O Water 0.777 1.501 -0.724
CH3CHO Acetaldehyde 3.555 4.278 -0.723
CO2 Carbon dioxide 1.834 2.507 -0.673
O2 Oxygen diatomic 0.956 1.562 -0.605
CH3F Methyl fluoride 1.941 2.540 -0.599
NO Nitric oxide 1.112 1.698 -0.586
GeH4 Germane 4.190 4.770 -0.580
CO Carbon monoxide 1.387 1.953 -0.566
CH4 Methane 1.908 2.448 -0.540
O2 Oxygen diatomic 1.027 1.562 -0.535
CO Carbon monoxide 1.476 1.953 -0.477
N2 Nitrogen diatomic 1.256 1.710 -0.454
H2 Hydrogen diatomic 0.386 0.787 -0.402
F2 Fluorine diatomic 0.773 1.160 -0.387
HF Hydrogen fluoride 0.423 0.800 -0.377
H2+ Hydrogen cation 0.364 0.469 -0.106
C10H8 Azulene 16.017 15.520 0.497
N2 Nitrogen diatomic 3.152 1.710 1.442
CaO Calcium monoxide 11.633 2.841 8.792