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Comparison of polarizabilities for PBE1PBE/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.950    
PBr3 Phosphorus tribromide 10.821 14.380 -3.559
C16H10 Pyrene 26.483 29.720 -3.237
AsCl3 Arsenous trichloride 8.728 11.370 -2.642
CSe2 Carbon diselenide 8.762 11.269 -2.507
CH2CHCHCH2 1,3-Butadiene 6.637 8.881 -2.243
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.248 8.401 -2.152
Cl2 Chlorine diatomic 2.583 4.610 -2.027
(CH3)3CC(CH3)3 tetramethylbutane 13.688 15.610 -1.922
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.197 8.000 -1.804
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.873 6.499 -1.627
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.904 6.499 -1.595
C6H4Cl2 1,3-dichlorobenzene 12.143 13.729 -1.586
C9H20 Nonane 15.876 17.370 -1.494
C6H15N triethylamine 11.890 13.380 -1.489
CH2ClCH2OH 2-Chloroethanol 5.420 6.880 -1.460
H2S Hydrogen sulfide 2.325 3.631 -1.306
CH3CH2SH ethanethiol 6.078 7.380 -1.302
C6H12 hex-1-ene 10.399 11.650 -1.252
C5H8O Cyclopentanone 8.047 9.250 -1.202
HCl Hydrogen chloride 1.319 2.515 -1.196
CH3CH2COOH Propanoic Acid 5.789 6.960 -1.171
SeF6 Selenium hexafluoride 4.160 5.320 -1.160
C3H7OC3H7 di-n-propyl ether 11.130 12.219 -1.089
C3H7ONO Propyl nitrite 7.426 8.500 -1.074
SO2 Sulfur dioxide 2.835 3.882 -1.047
C4H2 Diacetylene 5.770 6.811 -1.040
C2N2 Cyanogen 3.985 5.015 -1.030
C2H2 Acetylene 2.459 3.487 -1.028
C4H8O2 Ethyl acetate 7.595 8.620 -1.025
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.031 8.049 -1.018
C3H7OC3H7 di-n-propyl ether 11.234 12.219 -0.985
NO2 Nitrogen dioxide 1.942 2.910 -0.968
C4H10O 1-Butanol 7.614 8.570 -0.956
CHONH2 formamide 3.144 4.080 -0.936
CHONH2 formamide 3.144 4.080 -0.936
C2H4 Ethylene 3.285 4.188 -0.903
N2O Nitrous oxide 2.119 2.998 -0.879
CH2CHCH3 Propene 5.113 5.990 -0.877
C3H6 Cyclopropane 4.777 5.640 -0.863
SiH4 Silane 3.940 4.777 -0.837
H2CO Formaldehyde 2.036 2.770 -0.734
CH3OH Methyl alcohol 2.485 3.210 -0.725
BF3 Borane, trifluoro- 1.697 2.420 -0.723
HCN Hydrogen cyanide 1.885 2.593 -0.709
NH3 Ammonia 1.401 2.103 -0.701
CH3NH2 methyl amine 3.067 3.754 -0.686
O2 Oxygen diatomic 0.888 1.562 -0.674
CO2 Carbon dioxide 1.854 2.507 -0.654
H2O Water 0.864 1.501 -0.638
O2 Oxygen diatomic 0.970 1.562 -0.592
NO Nitric oxide 1.107 1.698 -0.591
CH3F Methyl fluoride 1.965 2.540 -0.575
C2H6 Ethane 3.665 4.226 -0.562
F2 Fluorine diatomic 0.648 1.160 -0.513
C2H6 Ethane 3.735 4.226 -0.491
CO Carbon monoxide 1.506 1.953 -0.448
N2 Nitrogen diatomic 1.280 1.710 -0.430
CH4 Methane 2.028 2.448 -0.420
HF Hydrogen fluoride 0.404 0.800 -0.396
H2 Hydrogen diatomic 0.448 0.787 -0.339
H2+ Hydrogen cation 0.332 0.469 -0.138
C10H8 Azulene 17.054 15.520 1.534