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Comparison of polarizabilities for PBE1PBE/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 1.746    
C16H10 Pyrene 17.309 29.720 -12.411
C9H20 Nonane 7.384 17.370 -9.986
(CH3)3CC(CH3)3 tetramethylbutane 6.396 15.610 -9.214
PBr3 Phosphorus tribromide 5.208 14.380 -9.172
C6H15N triethylamine 5.578 13.380 -7.802
CSe2 Carbon diselenide 3.914 11.269 -7.356
C6H4Cl2 1,3-dichlorobenzene 6.824 13.729 -6.905
C3H7OC3H7 di-n-propyl ether 5.347 12.219 -6.872
AsCl3 Arsenous trichloride 4.555 11.370 -6.815
C3H7OC3H7 di-n-propyl ether 5.427 12.219 -6.793
C6H12 hex-1-ene 4.989 11.650 -6.661
CH2CHCHCH2 1,3-Butadiene 3.460 8.881 -5.420
CH2ClCH2Cl Ethane, 1,2-dichloro- 2.758 8.000 -5.243
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.227 8.401 -5.173
C5H8O Cyclopentanone 4.106 9.250 -5.144
C4H10O 1-Butanol 3.667 8.570 -4.902
CH3CH2SH ethanethiol 2.564 7.380 -4.816
C10H8 Azulene 10.872 15.520 -4.648
C4H8O2 Ethyl acetate 4.013 8.620 -4.607
CH3CH(CH3)CN Propanenitrile, 2-methyl- 3.473 8.049 -4.577
C3H7ONO Propyl nitrite 3.949 8.500 -4.551
CH2ClCH2OH 2-Chloroethanol 2.626 6.880 -4.254
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.326 6.499 -4.173
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.341 6.499 -4.159
CH3CH2COOH Propanoic Acid 3.037 6.960 -3.923
C4H2 Diacetylene 3.022 6.811 -3.788
CH2CHCH3 Propene 2.445 5.990 -3.545
C3H6 Cyclopropane 2.221 5.640 -3.419
Cl2 Chlorine diatomic 1.202 4.610 -3.408
SiH4 Silane 1.459 4.777 -3.318
C2N2 Cyanogen 2.221 5.015 -2.793
H2S Hydrogen sulfide 0.856 3.631 -2.774
C2H4 Ethylene 1.538 4.188 -2.650
C2H6 Ethane 1.587 4.226 -2.639
C2H6 Ethane 1.606 4.226 -2.620
CHONH2 formamide 1.670 4.080 -2.410
C2H2 Acetylene 1.087 3.487 -2.399
CHONH2 formamide 1.691 4.080 -2.388
CH3NH2 methyl amine 1.449 3.754 -2.304
SO2 Sulfur dioxide 1.580 3.882 -2.302
SeF6 Selenium hexafluoride 3.046 5.320 -2.274
HCl Hydrogen chloride 0.423 2.515 -2.092
CH3OH Methyl alcohol 1.217 3.210 -1.993
H2CO Formaldehyde 0.948 2.770 -1.822
N2O Nitrous oxide 1.242 2.998 -1.756
NO2 Nitrogen dioxide 1.165 2.910 -1.746
HCN Hydrogen cyanide 0.896 2.593 -1.697
CH4 Methane 0.815 2.448 -1.633
CH3F Methyl fluoride 0.943 2.540 -1.597
BF3 Borane, trifluoro- 0.925 2.420 -1.495
CO2 Carbon dioxide 1.029 2.507 -1.478
NH3 Ammonia 0.650 2.103 -1.453
CO Carbon monoxide 0.690 1.953 -1.263
NO Nitric oxide 0.547 1.698 -1.151
O2 Oxygen diatomic 0.427 1.562 -1.135
O2 Oxygen diatomic 0.468 1.562 -1.094
H2O Water 0.417 1.501 -1.084
N2 Nitrogen diatomic 0.629 1.710 -1.081
F2 Fluorine diatomic 0.264 1.160 -0.896
HF Hydrogen fluoride 0.176 0.800 -0.624