return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for HSEh1PBE/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.255    
PBr3 Phosphorus tribromide 11.209 14.380 -3.171
AsCl3 Arsenous trichloride 8.587 11.370 -2.783
CSe2 Carbon diselenide 8.935 11.269 -2.334
Cl2 Chlorine diatomic 2.678 4.610 -1.932
C16H10 Pyrene 27.971 29.720 -1.749
CH2CHCHCH2 1,3-Butadiene 7.152 8.881 -1.729
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.719 8.401 -1.681
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.536 8.000 -1.465
(CH3)3CC(CH3)3 tetramethylbutane 14.164 15.610 -1.446
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.159 6.499 -1.341
H2S Hydrogen sulfide 2.320 3.631 -1.311
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.197 6.499 -1.302
HCl Hydrogen chloride 1.344 2.515 -1.170
CH2ClCH2OH 2-Chloroethanol 5.717 6.880 -1.163
CH3CH2SH ethanethiol 6.250 7.380 -1.130
C6H15N triethylamine 12.347 13.380 -1.032
C9H20 Nonane 16.377 17.370 -0.993
SeF6 Selenium hexafluoride 4.378 5.320 -0.942
C5H8O Cyclopentanone 8.418 9.250 -0.832
C6H4Cl2 1,3-dichlorobenzene 12.907 13.729 -0.823
C2H2 Acetylene 2.664 3.487 -0.823
SO2 Sulfur dioxide 3.081 3.882 -0.801
C2N2 Cyanogen 4.213 5.015 -0.801
CH3CH2COOH Propanoic Acid 6.159 6.960 -0.801
C6H12 hex-1-ene 10.881 11.650 -0.769
SiH4 Silane 4.011 4.777 -0.766
NO2 Nitrogen dioxide 2.228 2.910 -0.683
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.374 8.049 -0.675
C3H7OC3H7 di-n-propyl ether 11.574 12.219 -0.646
C2H4 Ethylene 3.547 4.188 -0.641
CHONH2 formamide 3.439 4.080 -0.640
CHONH2 formamide 3.440 4.080 -0.640
N2O Nitrous oxide 2.365 2.998 -0.633
C4H10O 1-Butanol 7.940 8.570 -0.629
NH3 Ammonia 1.479 2.103 -0.624
C4H2 Diacetylene 6.195 6.811 -0.616
C3H7ONO Propyl nitrite 7.887 8.500 -0.613
C4H8O2 Ethyl acetate 8.012 8.620 -0.608
H2CO Formaldehyde 2.202 2.770 -0.567
CH3OH Methyl alcohol 2.643 3.210 -0.567
HCN Hydrogen cyanide 2.028 2.593 -0.566
H2O Water 0.936 1.501 -0.566
C3H7OC3H7 di-n-propyl ether 11.664 12.219 -0.555
C3H6 Cyclopropane 5.085 5.640 -0.555
CH2CHCH3 Propene 5.450 5.990 -0.540
BF3 Borane, trifluoro- 1.880 2.420 -0.540
CH3NH2 methyl amine 3.233 3.754 -0.520
O2 Oxygen diatomic 1.048 1.562 -0.513
CO2 Carbon dioxide 2.055 2.507 -0.452
CH3F Methyl fluoride 2.106 2.540 -0.434
C2H6 Ethane 3.798 4.226 -0.429
O2 Oxygen diatomic 1.138 1.562 -0.424
NO Nitric oxide 1.275 1.698 -0.424
F2 Fluorine diatomic 0.794 1.160 -0.366
H2 Hydrogen diatomic 0.438 0.787 -0.350
C2H6 Ethane 3.885 4.226 -0.341
HF Hydrogen fluoride 0.470 0.800 -0.330
CH4 Methane 2.118 2.448 -0.330
CO Carbon monoxide 1.668 1.953 -0.285
N2 Nitrogen diatomic 1.433 1.710 -0.277
H2+ Hydrogen cation 0.325 0.469 -0.144
CO Carbon monoxide 1.836 1.953 -0.117
C10H8 Azulene 18.141 15.520 2.621