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Comparison of polarizabilities for B3PW91/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.263    
PBr3 Phosphorus tribromide 11.271 14.380 -3.109
AsCl3 Arsenous trichloride 8.660 11.370 -2.710
CSe2 Carbon diselenide 8.908 11.269 -2.362
Cl2 Chlorine diatomic 2.689 4.610 -1.921
CH2CHCHCH2 1,3-Butadiene 7.165 8.881 -1.715
C16H10 Pyrene 28.054 29.720 -1.666
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.762 8.401 -1.639
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.557 8.000 -1.444
(CH3)3CC(CH3)3 tetramethylbutane 14.179 15.610 -1.431
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.176 6.499 -1.323
H2S Hydrogen sulfide 2.320 3.631 -1.311
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.211 6.499 -1.288
HCl Hydrogen chloride 1.345 2.515 -1.170
CH2ClCH2OH 2-Chloroethanol 5.736 6.880 -1.144
CH3CH2SH ethanethiol 6.258 7.380 -1.121
C6H15N triethylamine 12.361 13.380 -1.018
C9H20 Nonane 16.392 17.370 -0.978
SeF6 Selenium hexafluoride 4.447 5.320 -0.873
C2H2 Acetylene 2.663 3.487 -0.824
C5H8O Cyclopentanone 8.436 9.250 -0.814
SO2 Sulfur dioxide 3.098 3.882 -0.784
SiH4 Silane 3.996 4.777 -0.782
C2N2 Cyanogen 4.234 5.015 -0.781
CH3CH2COOH Propanoic Acid 6.182 6.960 -0.778
C6H4Cl2 1,3-dichlorobenzene 12.963 13.729 -0.766
C6H12 hex-1-ene 10.888 11.650 -0.762
NO2 Nitrogen dioxide 2.239 2.910 -0.671
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.386 8.049 -0.663
C2H4 Ethylene 3.546 4.188 -0.641
C3H7OC3H7 di-n-propyl ether 11.588 12.219 -0.631
CHONH2 formamide 3.454 4.080 -0.626
CHONH2 formamide 3.454 4.080 -0.625
N2O Nitrous oxide 2.378 2.998 -0.620
NH3 Ammonia 1.483 2.103 -0.619
C4H10O 1-Butanol 7.950 8.570 -0.619
C4H2 Diacetylene 6.205 6.811 -0.606
C4H8O2 Ethyl acetate 8.041 8.620 -0.579
HCN Hydrogen cyanide 2.030 2.593 -0.563
H2CO Formaldehyde 2.207 2.770 -0.562
CH3OH Methyl alcohol 2.649 3.210 -0.561
H2O Water 0.941 1.501 -0.560
C3H7ONO Propyl nitrite 7.942 8.500 -0.558
C3H6 Cyclopropane 5.090 5.640 -0.550
CH2CHCH3 Propene 5.451 5.990 -0.539
C3H7OC3H7 di-n-propyl ether 11.682 12.219 -0.537
BF3 Borane, trifluoro- 1.895 2.420 -0.525
CH3NH2 methyl amine 3.239 3.754 -0.515
O2 Oxygen diatomic 1.052 1.562 -0.510
CO2 Carbon dioxide 2.067 2.507 -0.441
CH3F Methyl fluoride 2.108 2.540 -0.432
C2H6 Ethane 3.798 4.226 -0.429
O2 Oxygen diatomic 1.139 1.562 -0.423
NO Nitric oxide 1.279 1.698 -0.420
F2 Fluorine diatomic 0.796 1.160 -0.364
H2 Hydrogen diatomic 0.437 0.787 -0.350
C2H6 Ethane 3.885 4.226 -0.341
CH4 Methane 2.117 2.448 -0.331
HF Hydrogen fluoride 0.472 0.800 -0.328
CO Carbon monoxide 1.669 1.953 -0.284
N2 Nitrogen diatomic 1.438 1.710 -0.272
H2+ Hydrogen cation 0.326 0.469 -0.143
CO Carbon monoxide 1.863 1.953 -0.090
C10H8 Azulene 18.178 15.520 2.658