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Comparison of polarizabilities for wB97X-D/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.070    
SiH3Cl chlorosilane 4.438 9.113 -4.675
ClF3 Chlorine trifluoride 2.973 7.483 -4.511
ClF3 Chlorine trifluoride 3.510 7.483 -3.973
AsCl3 Arsenous trichloride 8.395 11.370 -2.975
C10H8 naphthalene 14.487 17.400 -2.913
BCl3 Borane, trichloro- 5.870 8.700 -2.830
CCl4 Carbon tetrachloride 7.262 10.002 -2.740
C9H20 Nonane 14.714 17.370 -2.656
C6H5CHO benzaldehyde 10.298 12.800 -2.502
CS2 Carbon disulfide 6.272 8.749 -2.476
CHCl3 Chloroform 5.770 8.129 -2.360
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.042 8.401 -2.359
CH2Br2 dibromomethane 6.326 8.680 -2.355
CH2Cl2 Methylene chloride 4.328 6.659 -2.332
As4 Arsenic tetramer 14.973 17.293 -2.320
Si2H6 disilane 7.276 9.410 -2.134
C2H6O2S Dimethyl sulfone 6.400 8.401 -2.001
CH3SCH3 Dimethyl sulfide 5.652 7.550 -1.898
C4H5N Pyrrole 6.052 7.940 -1.888
C6H6 Benzene 8.089 9.959 -1.870
N2O4 Dinitrogen tetroxide 4.630 6.495 -1.865
P Phosphorus atom 1.789 3.630 -1.841
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.681 6.499 -1.819
CF2Cl2 difluorodichloromethane 4.552 6.370 -1.819
C2H4S Thiirane 5.101 6.910 -1.809
CH3CH2SH ethanethiol 5.575 7.380 -1.805
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.707 6.499 -1.793
C5H10O 3-Pentanone 8.139 9.930 -1.791
CH3CH2SH ethanethiol 5.599 7.380 -1.781
CH2ClCH2OH 2-Chloroethanol 5.132 6.880 -1.748
C4H4O Furan 5.484 7.230 -1.746
BrCN Cyanogen bromide 4.093 5.824 -1.731
CH3SOCH3 Dimethyl sulfoxide 6.248 7.969 -1.722
Br2 Bromine diatomic 4.722 6.431 -1.709
S Sulfur atom 1.192 2.900 -1.708
H2Se Hydrogen selenide 3.066 4.770 -1.704
NH2CH2CH2CH3 1-Propanamine 6.018 7.700 -1.681
C4H10O Methyl propyl ether 7.187 8.860 -1.673
CH3Br methyl bromide 3.968 5.610 -1.642
C2H5Br Ethyl bromide 5.651 7.280 -1.629
C3H4N2 1H-Imidazole 5.465 7.090 -1.625
CH2CHCHO Acrolein 4.815 6.379 -1.564
CH3CCH propyne 4.002 5.550 -1.548
AsH3 Arsine 3.932 5.468 -1.536
CF3Br Bromotrifluoromethane 4.159 5.650 -1.491
CH2CHCH2CH3 1-Butene 6.348 7.830 -1.482
C4H8O2 Ethyl acetate 7.142 8.620 -1.478
H2S Hydrogen sulfide 2.193 3.631 -1.438
CF3Cl Methane, chlorotrifluoro- 3.212 4.650 -1.438
OCS Carbonyl sulfide 3.670 5.090 -1.420
CH2CHCHO Acrolein 4.964 6.379 -1.415
CH3Cl Methyl chloride 3.003 4.416 -1.412
SiH4 Silane 3.366 4.777 -1.411
HBr hydrogen bromide 2.217 3.616 -1.399
CH3CH2CH2CH3 Butane 6.627 8.020 -1.393
CH2CO Ketene 3.055 4.400 -1.345
C2H2 Acetylene 2.189 3.487 -1.298
HCOOC2H5 Ethyl formate 5.586 6.880 -1.294
CH3CH2CHO Propanal 5.070 6.350 -1.280
CH2CHCH3 Propene 4.714 5.990 -1.276
CH3SH Methanethiol 3.928 5.186 -1.258
C3H6O3 1,3,5-Trioxane 5.775 7.020 -1.245
HCl Hydrogen chloride 1.273 2.515 -1.242
C2H5CN ethyl cyanide 5.016 6.240 -1.224
CH3COCH3 Acetone 5.051 6.270 -1.219
N2H4 Hydrazine 2.242 3.460 -1.218
C2N2 Cyanogen 3.817 5.015 -1.197
C3H6 Cyclopropane 4.455 5.640 -1.185
C3H7OH 1-Propanol 5.489 6.670 -1.181
CH3OCH3 Dimethyl ether 3.979 5.160 -1.181
C2H4 Ethylene 3.010 4.188 -1.178
CH3CH2OH Ethanol 3.944 5.112 -1.169
PH3 Phosphine 3.088 4.237 -1.148
CF3CHF2 pentafluoroethane 3.481 4.623 -1.142
O3 Ozone 1.945 3.079 -1.134
CH2CCH2 allene 4.561 5.690 -1.129
CH3NO2 Methane, nitro- 3.691 4.800 -1.108
SO2 Sulfur dioxide 2.826 3.882 -1.057
SO3 Sulfur trioxide 3.266 4.297 -1.032
C2H4O Ethylene oxide 3.407 4.431 -1.024
SF6 Sulfur Hexafluoride 3.469 4.490 -1.021
C3F6 hexafluoropropene 4.903 5.838 -0.935
HCOOH Formic acid 2.390 3.319 -0.929
GeF4 Germanium tetrafluoride 3.121 4.050 -0.929
NO2 Nitrogen dioxide 1.986 2.910 -0.924
B2H6 Diborane 4.214 5.115 -0.901
CH3NH2 methyl amine 2.853 3.754 -0.901
HCOOH Formic acid 2.433 3.319 -0.886
C3H8 Propane 5.049 5.921 -0.873
N2O Nitrous oxide 2.129 2.998 -0.868
NF3 Nitrogen trifluoride 1.946 2.810 -0.864
NH3 Ammonia 1.241 2.103 -0.862
CH3OH Methyl alcohol 2.350 3.210 -0.860
CH3CN Acetonitrile 3.424 4.280 -0.856
HCN Hydrogen cyanide 1.758 2.593 -0.835
CHF3 Methane, trifluoro- 1.970 2.801 -0.831
H2CO Formaldehyde 1.960 2.770 -0.810
CH2F2 Methane, difluoro- 1.957 2.761 -0.804
C2H6 Ethane 3.474 4.226 -0.752
CH3CHO Acetaldehyde 3.543 4.278 -0.735
H2O Water 0.767 1.501 -0.734
PF5 Phosphorus pentafluoride 2.915 3.650 -0.734
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3F Methyl fluoride 1.934 2.540 -0.606
GeH4 Germane 4.165 4.770 -0.605
NO Nitric oxide 1.131 1.698 -0.568
CH4 Methane 1.894 2.448 -0.554
CO Carbon monoxide 1.420 1.953 -0.533
O2 Oxygen diatomic 1.037 1.562 -0.525
N2 Nitrogen diatomic 1.275 1.710 -0.435
F2 Fluorine diatomic 0.777 1.160 -0.384
HF Hydrogen fluoride 0.418 0.800 -0.382
H2+ Hydrogen cation 0.305 0.469 -0.165
N2 Nitrogen diatomic 1.938 1.710 0.228
CaO Calcium monoxide 13.347 2.841 10.507
K Potassium atom 54.016 43.400 10.616