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Comparison of polarizabilities for B3LYPultrafine/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.435    
PBr3 Phosphorus tribromide 10.741 14.380 -3.639
CSe2 Carbon diselenide 7.924 11.269 -3.345
AsCl3 Arsenous trichloride 8.467 11.370 -2.903
CH2CHCHCH2 1,3-Butadiene 6.554 8.881 -2.326
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.122 8.401 -2.278
HCCCl Chloroacetylene 3.891 6.070 -2.178
(CH3)3CC(CH3)3 tetramethylbutane 13.483 15.610 -2.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.077 8.000 -1.923
Cl2 Chlorine diatomic 2.689 4.610 -1.921
C10H8 naphthalene 15.502 17.400 -1.898
H2Se Hydrogen selenide 2.909 4.770 -1.862
BeH2 beryllium dihydride 2.552 4.340 -1.789
P Phosphorus atom 1.876 3.630 -1.754
C6H4Cl2 1,3-dichlorobenzene 11.987 13.729 -1.742
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.792 6.499 -1.707
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.836 6.499 -1.664
C9H20 Nonane 15.708 17.370 -1.662
C6H15N triethylamine 11.732 13.380 -1.647
C10H22 Decane 17.465 19.100 -1.634
CH2ClCH2OH 2-Chloroethanol 5.325 6.880 -1.556
CH3CH2SH ethanethiol 5.855 7.380 -1.525
CH3CH2CH2CN Butanenitrile 6.958 8.400 -1.442
H2S Hydrogen sulfide 2.242 3.631 -1.388
C6H12 hex-1-ene 10.267 11.650 -1.383
CHCCH2CH3 1-Butyne 6.058 7.410 -1.352
SeF6 Selenium hexafluoride 3.980 5.320 -1.340
C24H12 Coronene 41.176 42.499 -1.323
C3H4N2 1H-Imidazole 5.778 7.090 -1.311
NH2CH2CH2CH3 1-Propanamine 6.397 7.700 -1.303
O3 Ozone 1.784 3.079 -1.296
C5H8O Cyclopentanone 7.963 9.250 -1.287
CH3CH2COOH Propanoic Acid 5.699 6.960 -1.261
HCl Hydrogen chloride 1.296 2.515 -1.218
C3H7OC3H7 di-n-propyl ether 11.020 12.219 -1.199
SO2 Sulfur dioxide 2.737 3.882 -1.145
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.911 8.049 -1.138
C2N2 Cyanogen 3.880 5.015 -1.134
N2H4 Hydrazine 2.355 3.460 -1.105
C4H8O2 Ethyl acetate 7.516 8.620 -1.104
C2H2 Acetylene 2.391 3.487 -1.095
C4H2 Diacetylene 5.755 6.811 -1.056
C4H10O 1-Butanol 7.515 8.570 -1.055
NO2 Nitrogen dioxide 1.864 2.910 -1.046
CHONH2 formamide 3.073 4.080 -1.007
CHONH2 formamide 3.073 4.080 -1.006
C2H4 Ethylene 3.210 4.188 -0.978
CH2CHCH3 Propene 5.025 5.990 -0.965
N2O Nitrous oxide 2.041 2.998 -0.957
C3H6 Cyclopropane 4.683 5.640 -0.957
SiH4 Silane 3.992 4.777 -0.786
NH3 Ammonia 1.331 2.103 -0.771
CH3OH Methyl alcohol 2.447 3.210 -0.763
PH3 Phosphine 3.475 4.237 -0.762
HCN Hydrogen cyanide 1.833 2.593 -0.761
H2CO Formaldehyde 2.009 2.770 -0.760
CH3NH2 methyl amine 3.003 3.754 -0.751
BF3 Borane, trifluoro- 1.691 2.420 -0.729
O2 Oxygen diatomic 0.847 1.562 -0.715
H2O Water 0.800 1.501 -0.701
CO2 Carbon dioxide 1.811 2.507 -0.697
NO Nitric oxide 1.051 1.698 -0.647
O2 Oxygen diatomic 0.915 1.562 -0.647
C2H6 Ethane 3.601 4.226 -0.625
CH3F Methyl fluoride 1.948 2.540 -0.592
C3H8 Propane 5.357 5.921 -0.565
C2H6 Ethane 3.666 4.226 -0.560
F2 Fluorine diatomic 0.624 1.160 -0.536
CO Carbon monoxide 1.432 1.953 -0.521
N2 Nitrogen diatomic 1.218 1.710 -0.492
CH4 Methane 1.987 2.448 -0.461
HF Hydrogen fluoride 0.377 0.800 -0.423
H2 Hydrogen diatomic 0.450 0.787 -0.338
Ne Neon atom 0.072 0.381 -0.309
H2+ Hydrogen cation 0.346 0.469 -0.123
C10H8 Azulene 16.956 15.520 1.436