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Comparison of polarizabilities for PBE1PBE/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.255    
C16H10 Pyrene 25.900 29.720 -3.820
(CH3)3CC(CH3)3 tetramethylbutane 12.881 15.610 -2.729
CH2CHCHCH2 1,3-Butadiene 6.395 8.881 -2.485
C9H20 Nonane 15.053 17.370 -2.317
C6H15N triethylamine 11.176 13.380 -2.203
PBr3 Phosphorus tribromide 12.408 14.380 -1.972
AsCl3 Arsenous trichloride 9.422 11.370 -1.949
CSe2 Carbon diselenide 9.374 11.269 -1.896
C6H12 hex-1-ene 9.898 11.650 -1.752
C3H7OC3H7 di-n-propyl ether 10.623 12.219 -1.596
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.873 8.401 -1.528
C3H7OC3H7 di-n-propyl ether 10.727 12.219 -1.493
C5H8O Cyclopentanone 7.790 9.250 -1.459
CH3CH2SH ethanethiol 5.962 7.380 -1.418
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.585 8.000 -1.415
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.150 6.499 -1.350
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.180 6.499 -1.319
C6H4Cl2 1,3-dichlorobenzene 12.436 13.729 -1.293
CH2ClCH2OH 2-Chloroethanol 5.615 6.880 -1.266
C4H10O 1-Butanol 7.315 8.570 -1.255
CH3CH2COOH Propanoic Acid 5.716 6.960 -1.244
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.831 8.049 -1.218
Cl2 Chlorine diatomic 3.402 4.610 -1.208
C3H7ONO Propyl nitrite 7.330 8.500 -1.170
C4H8O2 Ethyl acetate 7.453 8.620 -1.167
C4H2 Diacetylene 5.716 6.811 -1.094
CH2CHCH3 Propene 4.896 5.990 -1.093
C3H6 Cyclopropane 4.556 5.640 -1.084
C2H2 Acetylene 2.428 3.487 -1.059
H2S Hydrogen sulfide 2.596 3.631 -1.035
C2H4 Ethylene 3.170 4.188 -1.017
SiH4 Silane 3.787 4.777 -0.991
SeF6 Selenium hexafluoride 4.338 5.320 -0.981
CHONH2 formamide 3.172 4.080 -0.908
CHONH2 formamide 3.172 4.080 -0.908
C2N2 Cyanogen 4.108 5.015 -0.907
SO2 Sulfur dioxide 3.052 3.882 -0.831
HCl Hydrogen chloride 1.716 2.515 -0.799
CH3NH2 methyl amine 2.991 3.754 -0.763
NO2 Nitrogen dioxide 2.177 2.910 -0.734
C2H6 Ethane 3.498 4.226 -0.729
NH3 Ammonia 1.392 2.103 -0.710
CH3OH Methyl alcohol 2.504 3.210 -0.706
C2H6 Ethane 3.546 4.226 -0.681
H2CO Formaldehyde 2.099 2.770 -0.670
N2O Nitrous oxide 2.330 2.998 -0.668
HCN Hydrogen cyanide 1.935 2.593 -0.658
H2O Water 0.929 1.501 -0.572
CH4 Methane 1.962 2.448 -0.486
CH3F Methyl fluoride 2.078 2.540 -0.462
BF3 Borane, trifluoro- 1.963 2.420 -0.456
CO2 Carbon dioxide 2.057 2.507 -0.450
O2 Oxygen diatomic 1.129 1.562 -0.433
NO Nitric oxide 1.282 1.698 -0.416
H2 Hydrogen diatomic 0.376 0.787 -0.412
CO Carbon monoxide 1.547 1.953 -0.406
O2 Oxygen diatomic 1.189 1.562 -0.373
N2 Nitrogen diatomic 1.402 1.710 -0.308
HF Hydrogen fluoride 0.562 0.800 -0.238
F2 Fluorine diatomic 0.954 1.160 -0.206
H2+ Hydrogen cation 0.308 0.469 -0.161
C10H8 Azulene 16.578 15.520 1.058