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Comparison of polarizabilities for HSEh1PBE/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.953    
PBr3 Phosphorus tribromide 10.906 14.380 -3.474
C16H10 Pyrene 26.557 29.720 -3.163
AsCl3 Arsenous trichloride 8.768 11.370 -2.602
CSe2 Carbon diselenide 8.772 11.269 -2.497
GeCl4 Germanium Tetrachloride 10.060 12.490 -2.431
CCl3CHO trichloroacetaldehyde 8.108 10.500 -2.392
CH2CHCHCH2 1,3-Butadiene 6.648 8.881 -2.233
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.265 8.401 -2.136
Cl2 Chlorine diatomic 2.593 4.610 -2.017
(CH3)3CC(CH3)3 tetramethylbutane 13.715 15.610 -1.895
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.211 8.000 -1.790
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.882 6.499 -1.617
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.914 6.499 -1.586
C6H4Cl2 1,3-dichlorobenzene 12.167 13.729 -1.562
C9H20 Nonane 15.904 17.370 -1.466
C6H15N triethylamine 11.918 13.380 -1.461
CH2ClCH2OH 2-Chloroethanol 5.431 6.880 -1.449
H2S Hydrogen sulfide 2.330 3.631 -1.301
CH3CH2SH ethanethiol 6.091 7.380 -1.288
C6H12 hex-1-ene 10.416 11.650 -1.234
HCl Hydrogen chloride 1.321 2.515 -1.194
C5H8O Cyclopentanone 8.060 9.250 -1.190
CH3CH2COOH Propanoic Acid 5.798 6.960 -1.163
SeF6 Selenium hexafluoride 4.188 5.320 -1.132
CH2CHCH2CH2CH3 1-pentene 8.556 9.650 -1.094
C3H7OC3H7 di-n-propyl ether 11.150 12.219 -1.069
C3H7ONO Propyl nitrite 7.441 8.500 -1.059
SO2 Sulfur dioxide 2.840 3.882 -1.043
C4H2 Diacetylene 5.777 6.811 -1.033
C2H2 Acetylene 2.459 3.487 -1.028
C2N2 Cyanogen 3.989 5.015 -1.026
C4H8O2 Ethyl acetate 7.607 8.620 -1.013
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.040 8.049 -1.009
NO2 Nitrogen dioxide 1.943 2.910 -0.968
C3H7OC3H7 di-n-propyl ether 11.254 12.219 -0.965
C4H10O 1-Butanol 7.625 8.570 -0.944
CHONH2 formamide 3.149 4.080 -0.931
CHONH2 formamide 3.149 4.080 -0.931
C2H4 Ethylene 3.287 4.188 -0.901
N2O Nitrous oxide 2.119 2.998 -0.879
CH2CHCH3 Propene 5.118 5.990 -0.872
C3H6 Cyclopropane 4.781 5.640 -0.859
SiH4 Silane 3.948 4.777 -0.830
H2CO Formaldehyde 2.038 2.770 -0.732
CH3OH Methyl alcohol 2.487 3.210 -0.722
BF3 Borane, trifluoro- 1.699 2.420 -0.721
HCN Hydrogen cyanide 1.885 2.593 -0.708
NH3 Ammonia 1.401 2.103 -0.702
CH3NH2 methyl amine 3.070 3.754 -0.684
O2 Oxygen diatomic 0.889 1.562 -0.673
CO2 Carbon dioxide 1.855 2.507 -0.653
H2O Water 0.864 1.501 -0.637
NO Nitric oxide 1.107 1.698 -0.591
O2 Oxygen diatomic 0.972 1.562 -0.590
CH3F Methyl fluoride 1.967 2.540 -0.573
C2H6 Ethane 3.668 4.226 -0.558
F2 Fluorine diatomic 0.651 1.160 -0.510
C2H6 Ethane 3.739 4.226 -0.487
CO Carbon monoxide 1.507 1.953 -0.446
N2 Nitrogen diatomic 1.280 1.710 -0.430
CH4 Methane 2.029 2.448 -0.419
HF Hydrogen fluoride 0.405 0.800 -0.396
H2 Hydrogen diatomic 0.448 0.787 -0.339
CO Carbon monoxide 1.630 1.953 -0.323
H2+ Hydrogen cation 0.332 0.469 -0.138
C10H8 Azulene 17.072 15.520 1.552