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Comparison of polarizabilities for MP2=FULL/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.303    
N2 Nitrogen diatomic -3.892 1.710 -5.602
ClF3 Chlorine trifluoride 2.940 7.483 -4.544
SiH3Cl chlorosilane 4.666 9.113 -4.448
ClF3 Chlorine trifluoride 3.173 7.483 -4.310
C16H10 Pyrene 25.725 29.720 -3.995
PBr3 Phosphorus tribromide 10.410 14.380 -3.970
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.586 17.886 -3.300
CH2Br2 dibromomethane 5.831 8.680 -2.849
CCl4 Carbon tetrachloride 7.240 10.002 -2.763
AsCl3 Arsenous trichloride 8.622 11.370 -2.748
CCl3CHO trichloroacetaldehyde 7.755 10.500 -2.745
GeCl4 Germanium Tetrachloride 9.785 12.490 -2.706
Cl2CS Thiophosgene 6.883 9.573 -2.690
BBr3 Boron tribromide 8.749 11.351 -2.602
BCl3 Borane, trichloro- 6.202 8.700 -2.498
(CH3)3CC(CH3)3 tetramethylbutane 13.212 15.610 -2.397
CHCl3 Chloroform 5.745 8.129 -2.384
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.029 8.401 -2.372
CH2Cl2 Methylene chloride 4.300 6.659 -2.359
HCCCl Chloroacetylene 3.775 6.070 -2.294
CH3CHBrCH3 i-propyl bromide 7.346 9.600 -2.254
C10H8 naphthalene 15.190 17.400 -2.209
CS2 Carbon disulfide 6.546 8.749 -2.203
NO2 Nitrogen dioxide 0.745 2.910 -2.166
CSe2 Carbon diselenide 9.109 11.269 -2.160
C10H22 Decane 16.940 19.100 -2.160
C9H20 Nonane 15.245 17.370 -2.125
Cl2 Chlorine diatomic 2.560 4.610 -2.050
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.983 8.000 -2.018
CF2Cl2 difluorodichloromethane 4.381 6.370 -1.990
P Phosphorus atom 1.661 3.630 -1.969
C6H15N triethylamine 11.418 13.380 -1.962
BrCN Cyanogen bromide 3.868 5.824 -1.955
CH3Br methyl bromide 3.701 5.610 -1.909
C6H4Cl2 1,3-dichlorobenzene 11.832 13.729 -1.897
BeH2 beryllium dihydride 2.461 4.340 -1.879
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.695 6.499 -1.804
CH3CH2CH2Br n-propyl bromide 7.279 9.070 -1.791
CH3SCH3 Dimethyl sulfide 5.761 7.550 -1.789
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.718 6.499 -1.781
C6H12 hex-1-ene 9.909 11.650 -1.741
C2H5Br Ethyl bromide 5.543 7.280 -1.737
C2H4S Thiirane 5.173 6.910 -1.737
C2H6O2S Dimethyl sulfone 6.669 8.401 -1.732
C6H5F Fluorobenzene 8.513 10.200 -1.687
O3 Ozone 1.401 3.079 -1.678
CH2ClCH2OH 2-Chloroethanol 5.212 6.880 -1.669
H2Se Hydrogen selenide 3.129 4.770 -1.641
Si2H6 disilane 7.774 9.410 -1.635
CH3CH2SH ethanethiol 5.748 7.380 -1.632
CF3Cl Methane, chlorotrifluoro- 3.045 4.650 -1.605
CH3CH2CH2CN Butanenitrile 6.801 8.400 -1.599
CHCCH2CH3 1-Butyne 5.838 7.410 -1.572
CH3CH2SH ethanethiol 5.836 7.380 -1.543
C4H5N Pyrrole 6.397 7.940 -1.542
C5H10O 3-Pentanone 8.395 9.930 -1.535
C4H4O Furan 5.727 7.230 -1.503
C4H10O Methyl propyl ether 7.375 8.860 -1.485
Cl Chlorine atom 0.703 2.180 -1.477
As4 Arsenic tetramer 15.822 17.293 -1.471
CH2CHCHO Acrolein 4.921 6.379 -1.459
NH2CH2CH2CH3 1-Propanamine 6.252 7.700 -1.447
C3H7OC3H7 di-n-propyl ether 10.776 12.219 -1.443
CH3CCH propyne 4.108 5.550 -1.442
H2S Hydrogen sulfide 2.190 3.631 -1.440
C6H6 Benzene 8.521 9.959 -1.438
CH3SOCH3 Dimethyl sulfoxide 6.538 7.969 -1.431
CH3Cl Methyl chloride 2.985 4.416 -1.431
C4H2 Diacetylene 5.396 6.811 -1.415
C4H2 Diacetylene 5.400 6.811 -1.410
C5H8O Cyclopentanone 7.869 9.250 -1.381
C3H4N2 1H-Imidazole 5.742 7.090 -1.348
CH3CH2COOH Propanoic Acid 5.620 6.960 -1.340
CH2CHCHO Acrolein 5.048 6.379 -1.331
SF6 Sulfur Hexafluoride 3.167 4.490 -1.323
C2F6 hexafluoroethane 3.345 4.668 -1.322
OCS Carbonyl sulfide 3.779 5.090 -1.311
C5H10 Cyclopentane 7.877 9.170 -1.292
CF3CHF2 pentafluoroethane 3.331 4.623 -1.292
C10H16 adamantane 14.644 15.930 -1.286
CH2CHCH2CH3 1-Butene 6.547 7.830 -1.283
C4H10O 1-Butanol 7.296 8.570 -1.273
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.777 8.049 -1.272
HCl Hydrogen chloride 1.246 2.515 -1.268
C4H8O2 Ethyl acetate 7.363 8.620 -1.257
SeF6 Selenium hexafluoride 4.069 5.320 -1.251
C3H7ONO Propyl nitrite 7.251 8.500 -1.249
AsH3 Arsine 4.256 5.468 -1.212
CH3SH Methanethiol 3.979 5.186 -1.208
C2N2 Cyanogen 3.833 5.015 -1.181
C3H6O3 1,3,5-Trioxane 5.845 7.020 -1.174
N2H4 Hydrazine 2.289 3.460 -1.171
C2H2 Acetylene 2.319 3.487 -1.167
SiH4 Silane 3.611 4.777 -1.166
Ar Argon atom 0.505 1.664 -1.159
CH2CHCH3 Propene 4.838 5.990 -1.152
HCOOC2H5 Ethyl formate 5.734 6.880 -1.146
CH3CH2CH2CH3 Butane 6.881 8.020 -1.139
CH3CH2CHO Propanal 5.212 6.350 -1.138
CH3OCH3 Dimethyl ether 4.026 5.160 -1.134
CH2CO Ketene 3.280 4.400 -1.120
C2H5CN ethyl cyanide 5.124 6.240 -1.116
CH3CH(CH3)CH3 Isobutane 6.895 8.009 -1.114
C3F6 hexafluoropropene 4.745 5.838 -1.093
C2H4 Ethylene 3.098 4.188 -1.089
CH3CH2OH Ethanol 4.027 5.112 -1.086
GeF4 Germanium tetrafluoride 2.983 4.050 -1.067
NF3 Nitrogen trifluoride 1.749 2.810 -1.060
CH3COCH3 Acetone 5.242 6.270 -1.028
C3H7OH 1-Propanol 5.644 6.670 -1.026
CH3NO2 Methane, nitro- 3.777 4.800 -1.023
CH2CCH2 allene 4.676 5.690 -1.014
CHONH2 formamide 3.073 4.080 -1.006
C3H6 Cyclopropane 4.638 5.640 -1.002
PF5 Phosphorus pentafluoride 2.650 3.650 -1.000
CHONH2 formamide 3.083 4.080 -0.997
C2H4O Ethylene oxide 3.462 4.431 -0.969
SO2 Sulfur dioxide 2.931 3.882 -0.952
F2SO Thionyl Fluoride 2.976 3.927 -0.951
CHF3 Methane, trifluoro- 1.855 2.801 -0.946
CH2F2 Methane, difluoro- 1.844 2.761 -0.916
PH3 Phosphine 3.335 4.237 -0.902
CH3OH Methyl alcohol 2.347 3.210 -0.863
HCOOH Formic acid 2.465 3.319 -0.854
CH3NH2 methyl amine 2.905 3.754 -0.849
SO3 Sulfur trioxide 3.463 4.297 -0.835
HCOOH Formic acid 2.499 3.319 -0.820
NH3 Ammonia 1.285 2.103 -0.818
H2CO Formaldehyde 1.952 2.770 -0.817
O2 Oxygen diatomic 0.755 1.562 -0.807
O2 Oxygen diatomic 0.758 1.562 -0.804
CH3CN Acetonitrile 3.478 4.280 -0.801
N2O Nitrous oxide 2.212 2.998 -0.786
NO Nitric oxide 0.916 1.698 -0.782
HCN Hydrogen cyanide 1.820 2.593 -0.774
H2O Water 0.764 1.501 -0.737
C3H8 Propane 5.234 5.921 -0.687
CH3F Methyl fluoride 1.867 2.540 -0.673
C2H6 Ethane 3.578 4.226 -0.648
CH3CHO Acetaldehyde 3.654 4.278 -0.624
B2H6 Diborane 4.504 5.115 -0.611
CO Carbon monoxide 1.368 1.953 -0.585
F2 Fluorine diatomic 0.592 1.160 -0.568
CO2 Carbon dioxide 1.960 2.507 -0.548
CH4 Methane 1.917 2.448 -0.531
N2 Nitrogen diatomic 1.256 1.710 -0.454
HF Hydrogen fluoride 0.353 0.800 -0.447
CO Carbon monoxide 1.523 1.953 -0.430
GeH4 Germane 4.372 4.770 -0.398
Ne Neon atom 0.081 0.381 -0.300
Be Beryllium atom 5.975 5.600 0.375
Li Lithium atom 24.942 24.330 0.612
C10H8 Azulene 16.933 15.520 1.413
Na Sodium atom 26.701 24.110 2.591