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Comparison of polarizabilities for PBEPBEultrafine/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.800    
CSe2 Carbon diselenide 7.110 11.269 -4.160
(CH3)3CC(CH3)3 tetramethylbutane 12.124 15.610 -3.486
Xe Xenon atom 0.545 4.005 -3.460
C10H8 naphthalene 14.011 17.400 -3.389
C10H22 Decane 15.915 19.100 -3.185
C9H20 Nonane 14.295 17.370 -3.075
C6H4Cl2 1,3-dichlorobenzene 10.882 13.729 -2.847
HCCCl Chloroacetylene 3.240 6.070 -2.830
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.743 8.401 -2.657
AsCl3 Arsenous trichloride 8.762 11.370 -2.609
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.522 8.000 -2.479
C6H12 hex-1-ene 9.241 11.650 -2.409
H2Se Hydrogen selenide 2.364 4.770 -2.406
Cl2 Chlorine diatomic 2.417 4.610 -2.193
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.418 6.499 -2.081
CH3CH2CH2CN Butanenitrile 6.325 8.400 -2.075
CHCCH2CH3 1-Butyne 5.335 7.410 -2.075
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.432 6.499 -2.068
P Phosphorus atom 1.585 3.630 -2.045
CH3CH2SH ethanethiol 5.342 7.380 -2.037
C3H4N2 1H-Imidazole 5.092 7.090 -1.997
CH2ClCH2OH 2-Chloroethanol 4.902 6.880 -1.979
C5H8O Cyclopentanone 7.299 9.250 -1.950
NH2CH2CH2CH3 1-Propanamine 5.753 7.700 -1.946
C4H2 Diacetylene 4.889 6.811 -1.921
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.257 8.049 -1.792
H2S Hydrogen sulfide 1.955 3.631 -1.675
C4H8O2 Ethyl acetate 6.966 8.620 -1.654
SeF6 Selenium hexafluoride 3.730 5.320 -1.590
C2H2 Acetylene 1.906 3.487 -1.580
HCl Hydrogen chloride 0.943 2.515 -1.571
CH2CHCH3 Propene 4.422 5.990 -1.567
C2N2 Cyanogen 3.484 5.015 -1.530
C3H6 Cyclopropane 4.184 5.640 -1.456
C2H4 Ethylene 2.741 4.188 -1.446
O3 Ozone 1.661 3.079 -1.419
N2H4 Hydrazine 2.043 3.460 -1.417
SiH4 Silane 3.394 4.777 -1.383
NO2 Nitrogen dioxide 1.641 2.910 -1.269
N2O Nitrous oxide 1.787 2.998 -1.211
PH3 Phosphine 3.061 4.237 -1.175
SO2 Sulfur dioxide 2.708 3.882 -1.175
C3H8 Propane 4.786 5.921 -1.136
CH3NH2 methyl amine 2.667 3.754 -1.087
NH3 Ammonia 1.029 2.103 -1.074
H2CO Formaldehyde 1.765 2.770 -1.005
C2H6 Ethane 3.263 4.226 -0.963
BF3 Borane, trifluoro- 1.462 2.420 -0.957
CO2 Carbon dioxide 1.588 2.507 -0.920
H2O Water 0.657 1.501 -0.844
NO Nitric oxide 0.894 1.698 -0.804
CH3F Methyl fluoride 1.757 2.540 -0.783
O2 Oxygen diatomic 0.791 1.562 -0.771
CH4 Methane 1.736 2.448 -0.712
F2 Fluorine diatomic 0.472 1.160 -0.688
CO Carbon monoxide 1.270 1.953 -0.683
N2 Nitrogen diatomic 1.039 1.710 -0.671
HF Hydrogen fluoride 0.269 0.800 -0.532
Ne Neon atom 0.018 0.381 -0.363
C10H8 Azulene 15.342 15.520 -0.178