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Comparison of polarizabilities for PBE1PBE/3-21G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.387    
C16H10 Pyrene 23.439 29.720 -6.281
PBr3 Phosphorus tribromide 9.995 14.380 -4.385
(CH3)3CC(CH3)3 tetramethylbutane 11.750 15.610 -3.860
C9H20 Nonane 13.827 17.370 -3.543
CH2CHCHCH2 1,3-Butadiene 5.574 8.881 -3.307
CSe2 Carbon diselenide 7.973 11.269 -3.297
AsCl3 Arsenous trichloride 8.125 11.370 -3.245
C6H15N triethylamine 10.183 13.380 -3.197
C6H4Cl2 1,3-dichlorobenzene 10.732 13.729 -2.997
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.608 8.401 -2.793
C6H12 hex-1-ene 8.958 11.650 -2.693
C3H7OC3H7 di-n-propyl ether 9.712 12.219 -2.508
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.584 8.000 -2.416
C3H7OC3H7 di-n-propyl ether 9.833 12.219 -2.386
C5H8O Cyclopentanone 7.051 9.250 -2.198
CH3CH2SH ethanethiol 5.210 7.380 -2.169
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.342 6.499 -2.157
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.364 6.499 -2.135
C4H2 Diacetylene 4.711 6.811 -2.099
SeF6 Selenium hexafluoride 3.233 5.320 -2.087
CH2ClCH2OH 2-Chloroethanol 4.827 6.880 -2.054
Cl2 Chlorine diatomic 2.565 4.610 -2.045
CH3CH2COOH Propanoic Acid 4.952 6.960 -2.008
C4H8O2 Ethyl acetate 6.630 8.620 -1.990
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.062 8.049 -1.987
C4H10O 1-Butanol 6.616 8.570 -1.953
C3H7ONO Propyl nitrite 6.595 8.500 -1.905
CH2CHCH3 Propene 4.321 5.990 -1.669
C2N2 Cyanogen 3.368 5.015 -1.647
C2H2 Acetylene 1.877 3.487 -1.609
H2S Hydrogen sulfide 2.025 3.631 -1.605
HCl Hydrogen chloride 0.933 2.515 -1.582
CHONH2 formamide 2.510 4.080 -1.570
CHONH2 formamide 2.510 4.080 -1.570
C3H6 Cyclopropane 4.100 5.640 -1.540
SiH4 Silane 3.253 4.777 -1.525
C2H4 Ethylene 2.703 4.188 -1.484
NO2 Nitrogen dioxide 1.614 2.910 -1.296
N2O Nitrous oxide 1.747 2.998 -1.251
SO2 Sulfur dioxide 2.646 3.882 -1.237
CH3NH2 methyl amine 2.546 3.754 -1.207
NH3 Ammonia 0.947 2.103 -1.155
BF3 Borane, trifluoro- 1.324 2.420 -1.095
C2H6 Ethane 3.137 4.226 -1.090
CH3OH Methyl alcohol 2.132 3.210 -1.078
HCN Hydrogen cyanide 1.517 2.593 -1.077
H2CO Formaldehyde 1.695 2.770 -1.075
C2H6 Ethane 3.201 4.226 -1.025
CO2 Carbon dioxide 1.529 2.507 -0.978
H2O Water 0.612 1.501 -0.889
CH3F Methyl fluoride 1.688 2.540 -0.852
O2 Oxygen diatomic 0.719 1.562 -0.843
NO Nitric oxide 0.880 1.698 -0.818
O2 Oxygen diatomic 0.798 1.562 -0.764
CH4 Methane 1.712 2.448 -0.736
CO Carbon monoxide 1.248 1.953 -0.705
N2 Nitrogen diatomic 1.024 1.710 -0.686
F2 Fluorine diatomic 0.484 1.160 -0.677
C10H8 Azulene 14.939 15.520 -0.581
HF Hydrogen fluoride 0.254 0.800 -0.546