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Comparison of polarizabilities for mPW1PW91/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.476    
CH2CHCHCH2 1,3-Butadiene 7.799 8.881 -1.081
CSe2 Carbon diselenide 10.685 11.269 -0.584
C5H8O Cyclopentanone 8.903 9.250 -0.346
PBr3 Phosphorus tribromide 14.041 14.380 -0.338
AsCl3 Arsenous trichloride 11.070 11.370 -0.300
C3H6 Cyclopropane 5.351 5.640 -0.289
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.216 6.499 -0.284
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.242 6.499 -0.257
CH3CH2COOH Propanoic Acid 6.749 6.960 -0.211
NO2 Nitrogen dioxide 2.713 2.910 -0.197
N2O Nitrous oxide 2.823 2.998 -0.175
H2CO Formaldehyde 2.621 2.770 -0.148
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.253 8.401 -0.148
SeF6 Selenium hexafluoride 5.174 5.320 -0.146
C2N2 Cyanogen 4.874 5.015 -0.141
SO2 Sulfur dioxide 3.747 3.882 -0.135
GeCl4 Germanium Tetrachloride 12.358 12.490 -0.133
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.920 8.049 -0.129
Cl2 Chlorine diatomic 4.484 4.610 -0.126
C6H12 hex-1-ene 11.536 11.650 -0.114
C2H4 Ethylene 4.078 4.188 -0.110
HCN Hydrogen cyanide 2.492 2.593 -0.101
H2O Water 1.411 1.501 -0.090
CH3CH2SH ethanethiol 7.293 7.380 -0.086
CH3OH Methyl alcohol 3.137 3.210 -0.072
O2 Oxygen diatomic 1.493 1.562 -0.069
C2H2 Acetylene 3.420 3.487 -0.067
BF3 Borane, trifluoro- 2.354 2.420 -0.066
GeF4 Germanium tetrafluoride 3.988 4.050 -0.062
SiH4 Silane 4.732 4.777 -0.046
C4H10O 1-Butanol 8.532 8.570 -0.038
CH2CHCH3 Propene 5.958 5.990 -0.031
CO Carbon monoxide 1.922 1.953 -0.031
O2 Oxygen diatomic 1.531 1.562 -0.030
H2+ Hydrogen cation 0.439 0.469 -0.030
CH3F Methyl fluoride 2.519 2.540 -0.021
CH2ClCH2OH 2-Chloroethanol 6.860 6.880 -0.020
NO Nitric oxide 1.682 1.698 -0.016
CO2 Carbon dioxide 2.498 2.507 -0.010
C2H6 Ethane 4.218 4.226 -0.008
NH3 Ammonia 2.095 2.103 -0.007
CHONH2 formamide 4.080 4.080 0.000
CHONH2 formamide 4.080 4.080 0.000
H2S Hydrogen sulfide 3.633 3.631 0.002
HF Hydrogen fluoride 0.808 0.800 0.008
C2H6 Ethane 4.237 4.226 0.011
C4H8O2 Ethyl acetate 8.633 8.620 0.013
H2 Hydrogen diatomic 0.809 0.787 0.022
N2 Nitrogen diatomic 1.734 1.710 0.024
F2 Fluorine diatomic 1.190 1.160 0.029
HCl Hydrogen chloride 2.548 2.515 0.033
CH4 Methane 2.482 2.448 0.034
CH3NH2 methyl amine 3.815 3.754 0.062
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.077 8.000 0.076
C4H2 Diacetylene 7.280 6.811 0.469
CO Carbon monoxide 2.429 1.953 0.476
C6H4Cl2 1,3-dichlorobenzene 14.573 13.729 0.844
C10H8 Azulene 19.167 15.520 3.647