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Comparison of polarizabilities for PBE1PBE/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.498    
CH2CHCHCH2 1,3-Butadiene 7.836 8.881 -1.045
CSe2 Carbon diselenide 10.729 11.269 -0.540
PBr3 Phosphorus tribromide 14.066 14.380 -0.313
C5H8O Cyclopentanone 8.954 9.250 -0.296
AsCl3 Arsenous trichloride 11.079 11.370 -0.292
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.236 6.499 -0.264
C3H6 Cyclopropane 5.382 5.640 -0.258
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.264 6.499 -0.236
NO2 Nitrogen dioxide 2.716 2.910 -0.194
CH3CH2COOH Propanoic Acid 6.783 6.960 -0.178
N2O Nitrous oxide 2.829 2.998 -0.169
SeF6 Selenium hexafluoride 5.173 5.320 -0.147
H2CO Formaldehyde 2.636 2.770 -0.133
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.270 8.401 -0.131
SO2 Sulfur dioxide 3.755 3.882 -0.128
Cl2 Chlorine diatomic 4.487 4.610 -0.123
C2N2 Cyanogen 4.892 5.015 -0.123
HCN Hydrogen cyanide 2.503 2.593 -0.090
C2H4 Ethylene 4.100 4.188 -0.087
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.963 8.049 -0.086
H2O Water 1.417 1.501 -0.085
O2 Oxygen diatomic 1.494 1.562 -0.068
BF3 Borane, trifluoro- 2.358 2.420 -0.062
CH3OH Methyl alcohol 3.156 3.210 -0.053
CH3CH2SH ethanethiol 7.330 7.380 -0.049
C2H2 Acetylene 3.438 3.487 -0.049
C6H12 hex-1-ene 11.607 11.650 -0.043
O2 Oxygen diatomic 1.532 1.562 -0.030
H2+ Hydrogen cation 0.441 0.469 -0.028
CO Carbon monoxide 1.930 1.953 -0.023
NO Nitric oxide 1.687 1.698 -0.012
CH3F Methyl fluoride 2.534 2.540 -0.006
CO2 Carbon dioxide 2.503 2.507 -0.005
CH2ClCH2OH 2-Chloroethanol 6.884 6.880 0.004
CH2CHCH3 Propene 5.995 5.990 0.005
NH3 Ammonia 2.109 2.103 0.006
SiH4 Silane 4.785 4.777 0.007
HF Hydrogen fluoride 0.809 0.800 0.009
C4H10O 1-Butanol 8.587 8.570 0.018
H2S Hydrogen sulfide 3.650 3.631 0.019
C2H6 Ethane 4.248 4.226 0.022
CHONH2 formamide 4.102 4.080 0.022
CHONH2 formamide 4.103 4.080 0.023
F2 Fluorine diatomic 1.187 1.160 0.026
N2 Nitrogen diatomic 1.741 1.710 0.031
H2 Hydrogen diatomic 0.819 0.787 0.032
HCl Hydrogen chloride 2.554 2.515 0.039
C2H6 Ethane 4.268 4.226 0.041
CH4 Methane 2.503 2.448 0.055
C4H8O2 Ethyl acetate 8.680 8.620 0.060
CH3NH2 methyl amine 3.842 3.754 0.088
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.099 8.000 0.098
C4H2 Diacetylene 7.315 6.811 0.505
C6H4Cl2 1,3-dichlorobenzene 14.614 13.729 0.885
C10H8 Azulene 19.232 15.520 3.712