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Comparison of polarizabilities for PBE1PBE/6-31G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.383    
C16H10 Pyrene 24.571 29.720 -5.148
PBr3 Phosphorus tribromide 10.193 14.380 -4.187
CSe2 Carbon diselenide 7.233 11.269 -4.036
(CH3)3CC(CH3)3 tetramethylbutane 12.316 15.610 -3.294
C9H20 Nonane 14.364 17.370 -3.006
CH2CHCHCH2 1,3-Butadiene 5.938 8.881 -2.943
AsCl3 Arsenous trichloride 8.542 11.370 -2.828
C6H4Cl2 1,3-dichlorobenzene 10.979 13.729 -2.750
C6H15N triethylamine 10.672 13.380 -2.707
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.722 8.401 -2.679
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.592 8.000 -2.408
C6H12 hex-1-ene 9.374 11.650 -2.276
C3H7OC3H7 di-n-propyl ether 10.134 12.219 -2.085
Cl2 Chlorine diatomic 2.536 4.610 -2.074
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.428 6.499 -2.072
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.446 6.499 -2.054
C3H7OC3H7 di-n-propyl ether 10.239 12.219 -1.981
CH2ClCH2OH 2-Chloroethanol 4.906 6.880 -1.974
CH3CH2SH ethanethiol 5.504 7.380 -1.875
C5H8O Cyclopentanone 7.403 9.250 -1.847
C4H2 Diacetylene 5.066 6.811 -1.745
C4H10O 1-Butanol 6.900 8.570 -1.669
CH3CH2COOH Propanoic Acid 5.302 6.960 -1.658
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.437 8.049 -1.612
C4H8O2 Ethyl acetate 7.013 8.620 -1.607
H2S Hydrogen sulfide 2.082 3.631 -1.548
C3H7ONO Propyl nitrite 6.983 8.500 -1.517
HCl Hydrogen chloride 1.008 2.515 -1.507
C2H2 Acetylene 2.052 3.487 -1.435
CH2CHCH3 Propene 4.563 5.990 -1.426
SiH4 Silane 3.439 4.777 -1.338
C3H6 Cyclopropane 4.306 5.640 -1.334
C2H4 Ethylene 2.880 4.188 -1.308
CHONH2 formamide 2.799 4.080 -1.280
CHONH2 formamide 2.799 4.080 -1.280
C2N2 Cyanogen 3.758 5.015 -1.257
SeF6 Selenium hexafluoride 4.123 5.320 -1.197
NH3 Ammonia 0.968 2.103 -1.135
CH3NH2 methyl amine 2.662 3.754 -1.092
NO2 Nitrogen dioxide 1.876 2.910 -1.034
CH3OH Methyl alcohol 2.235 3.210 -0.974
C2H6 Ethane 3.268 4.226 -0.959
N2O Nitrous oxide 2.047 2.998 -0.951
BF3 Borane, trifluoro- 1.474 2.420 -0.946
H2CO Formaldehyde 1.849 2.770 -0.920
HCN Hydrogen cyanide 1.687 2.593 -0.906
C2H6 Ethane 3.349 4.226 -0.877
H2O Water 0.654 1.501 -0.847
SO2 Sulfur dioxide 3.096 3.882 -0.787
CH3F Methyl fluoride 1.772 2.540 -0.768
O2 Oxygen diatomic 0.827 1.562 -0.735
CO2 Carbon dioxide 1.781 2.507 -0.726
NO Nitric oxide 1.039 1.698 -0.659
CH4 Methane 1.796 2.448 -0.652
O2 Oxygen diatomic 0.922 1.562 -0.639
CO Carbon monoxide 1.378 1.953 -0.575
F2 Fluorine diatomic 0.594 1.160 -0.566
HF Hydrogen fluoride 0.283 0.800 -0.517
N2 Nitrogen diatomic 1.202 1.710 -0.508
C10H8 Azulene 15.715 15.520 0.195