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Comparison of polarizabilities for HSEh1PBE/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.929    
PBr3 Phosphorus tribromide 10.906 14.380 -3.474
C16H10 Pyrene 26.390 29.720 -3.330
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 8.091 10.500 -2.410
CH2CHCHCH2 1,3-Butadiene 6.555 8.881 -2.326
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.232 8.401 -2.169
(CH3)3CC(CH3)3 tetramethylbutane 13.480 15.610 -2.130
Cl2 Chlorine diatomic 2.593 4.610 -2.017
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.148 8.000 -1.852
C9H20 Nonane 15.614 17.370 -1.757
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.819 6.499 -1.680
C6H15N triethylamine 11.700 13.380 -1.679
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.853 6.499 -1.646
C6H4Cl2 1,3-dichlorobenzene 12.102 13.729 -1.627
CH2ClCH2OH 2-Chloroethanol 5.341 6.880 -1.539
C6H12 hex-1-ene 10.241 11.650 -1.409
CH3CH2SH ethanethiol 5.978 7.380 -1.402
H2S Hydrogen sulfide 2.231 3.631 -1.400
C5H8O Cyclopentanone 7.978 9.250 -1.271
C3H7OC3H7 di-n-propyl ether 10.953 12.219 -1.266
CH3CH2COOH Propanoic Acid 5.709 6.960 -1.251
HCl Hydrogen chloride 1.269 2.515 -1.246
CH2CHCH2CH2CH3 1-pentene 8.419 9.650 -1.231
C3H7OC3H7 di-n-propyl ether 11.050 12.219 -1.169
C3H7ONO Propyl nitrite 7.347 8.500 -1.153
SeF6 Selenium hexafluoride 4.188 5.320 -1.132
C4H8O2 Ethyl acetate 7.495 8.620 -1.125
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.948 8.049 -1.102
C4H10O 1-Butanol 7.475 8.570 -1.095
C4H2 Diacetylene 5.732 6.811 -1.078
C2H2 Acetylene 2.412 3.487 -1.075
SO2 Sulfur dioxide 2.840 3.882 -1.043
C2N2 Cyanogen 3.989 5.015 -1.026
CHONH2 formamide 3.089 4.080 -0.991
CHONH2 formamide 3.089 4.080 -0.991
SiH4 Silane 3.792 4.777 -0.986
C2H4 Ethylene 3.220 4.188 -0.968
NO2 Nitrogen dioxide 1.943 2.910 -0.968
CH2CHCH3 Propene 5.028 5.990 -0.962
C3H6 Cyclopropane 4.711 5.640 -0.929
N2O Nitrous oxide 2.119 2.998 -0.879
CH3OH Methyl alcohol 2.406 3.210 -0.804
NH3 Ammonia 1.317 2.103 -0.785
CH3NH2 methyl amine 2.976 3.754 -0.777
H2CO Formaldehyde 2.000 2.770 -0.770
HCN Hydrogen cyanide 1.870 2.593 -0.723
BF3 Borane, trifluoro- 1.699 2.420 -0.721
H2O Water 0.783 1.501 -0.718
O2 Oxygen diatomic 0.889 1.562 -0.673
CO2 Carbon dioxide 1.855 2.507 -0.653
C2H6 Ethane 3.581 4.226 -0.645
CH3F Methyl fluoride 1.913 2.540 -0.627
NO Nitric oxide 1.107 1.698 -0.591
O2 Oxygen diatomic 0.972 1.562 -0.590
C2H6 Ethane 3.652 4.226 -0.574
F2 Fluorine diatomic 0.651 1.160 -0.510
CH4 Methane 1.961 2.448 -0.487
CO Carbon monoxide 1.507 1.953 -0.446
HF Hydrogen fluoride 0.362 0.800 -0.439
N2 Nitrogen diatomic 1.280 1.710 -0.430
CO Carbon monoxide 1.630 1.953 -0.323
C10H8 Azulene 16.933 15.520 1.413