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Comparison of polarizabilities for PBEPBEultrafine/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.852    
CSe2 Carbon diselenide 8.826 11.269 -2.444
AsCl3 Arsenous trichloride 9.232 11.370 -2.138
HCCCl Chloroacetylene 4.041 6.070 -2.029
Cl2 Chlorine diatomic 2.637 4.610 -1.973
P Phosphorus atom 1.716 3.630 -1.914
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.592 8.401 -1.809
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.407 8.000 -1.593
(CH3)3CC(CH3)3 tetramethylbutane 14.078 15.610 -1.531
H2Se Hydrogen selenide 3.259 4.770 -1.511
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.055 6.499 -1.445
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.091 6.499 -1.408
C10H8 naphthalene 16.036 17.400 -1.364
H2S Hydrogen sulfide 2.295 3.631 -1.335
CH2ClCH2OH 2-Chloroethanol 5.593 6.880 -1.287
HCl Hydrogen chloride 1.299 2.515 -1.215
O3 Ozone 1.891 3.079 -1.188
CH3CH2SH ethanethiol 6.224 7.380 -1.155
CH3CH2CH2CN Butanenitrile 7.280 8.400 -1.120
CHCCH2CH3 1-Butyne 6.294 7.410 -1.116
C6H4Cl2 1,3-dichlorobenzene 12.621 13.729 -1.108
C2H2 Acetylene 2.456 3.487 -1.031
C9H20 Nonane 16.348 17.370 -1.022
C3H4N2 1H-Imidazole 6.082 7.090 -1.008
N2H4 Hydrazine 2.476 3.460 -0.984
C6H12 hex-1-ene 10.674 11.650 -0.976
NH2CH2CH2CH3 1-Propanamine 6.728 7.700 -0.971
NO2 Nitrogen dioxide 1.980 2.910 -0.931
SO2 Sulfur dioxide 2.959 3.882 -0.923
C10H22 Decane 18.181 19.100 -0.918
C5H8O Cyclopentanone 8.346 9.250 -0.904
C2H4 Ethylene 3.290 4.188 -0.897
C2N2 Cyanogen 4.143 5.015 -0.871
C4H2 Diacetylene 5.946 6.811 -0.864
N2O Nitrous oxide 2.176 2.998 -0.822
SiH4 Silane 3.956 4.777 -0.821
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.241 8.049 -0.808
CH2CHCH3 Propene 5.194 5.990 -0.796
C3H6 Cyclopropane 4.863 5.640 -0.777
NH3 Ammonia 1.385 2.103 -0.718
PH3 Phosphine 3.539 4.237 -0.698
C4H8O2 Ethyl acetate 7.934 8.620 -0.686
SeF6 Selenium hexafluoride 4.640 5.320 -0.679
H2O Water 0.829 1.501 -0.672
H2CO Formaldehyde 2.099 2.770 -0.670
CH3NH2 methyl amine 3.116 3.754 -0.637
O2 Oxygen diatomic 0.972 1.562 -0.590
BF3 Borane, trifluoro- 1.834 2.420 -0.586
CO2 Carbon dioxide 1.931 2.507 -0.576
NO Nitric oxide 1.125 1.698 -0.573
CH3F Methyl fluoride 2.004 2.540 -0.536
F2 Fluorine diatomic 0.654 1.160 -0.506
C2H6 Ethane 3.782 4.226 -0.444
CH4 Methane 2.025 2.448 -0.423
HF Hydrogen fluoride 0.379 0.800 -0.421
CO Carbon monoxide 1.542 1.953 -0.411
N2 Nitrogen diatomic 1.303 1.710 -0.407
C3H8 Propane 5.559 5.921 -0.363
C10H8 Azulene 17.406 15.520 1.886