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Comparison of polarizabilities for PBE1PBE/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.888    
PBr3 Phosphorus tribromide 10.488 14.380 -3.892
C16H10 Pyrene 26.217 29.720 -3.503
CSe2 Carbon diselenide 7.961 11.269 -3.308
AsCl3 Arsenous trichloride 8.272 11.370 -3.098
CH2CHCHCH2 1,3-Butadiene 6.494 8.881 -2.386
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.024 8.401 -2.376
(CH3)3CC(CH3)3 tetramethylbutane 13.361 15.610 -2.249
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.991 8.000 -2.010
Cl2 Chlorine diatomic 2.638 4.610 -1.972
C6H4Cl2 1,3-dichlorobenzene 11.860 13.729 -1.869
C9H20 Nonane 15.552 17.370 -1.819
C6H15N triethylamine 11.576 13.380 -1.804
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.728 6.499 -1.771
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.773 6.499 -1.727
CH2ClCH2OH 2-Chloroethanol 5.248 6.880 -1.632
CH3CH2SH ethanethiol 5.792 7.380 -1.588
SeF6 Selenium hexafluoride 3.846 5.320 -1.474
C6H12 hex-1-ene 10.178 11.650 -1.473
H2S Hydrogen sulfide 2.228 3.631 -1.403
C5H8O Cyclopentanone 7.884 9.250 -1.365
CH3CH2COOH Propanoic Acid 5.626 6.960 -1.334
C3H7OC3H7 di-n-propyl ether 10.891 12.219 -1.329
C3H7ONO Propyl nitrite 7.241 8.500 -1.259
HCl Hydrogen chloride 1.285 2.515 -1.230
C3H7OC3H7 di-n-propyl ether 10.994 12.219 -1.225
C4H8O2 Ethyl acetate 7.414 8.620 -1.205
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.862 8.049 -1.188
SO2 Sulfur dioxide 2.718 3.882 -1.164
C4H10O 1-Butanol 7.434 8.570 -1.135
C2N2 Cyanogen 3.879 5.015 -1.135
C2H2 Acetylene 2.394 3.487 -1.093
C4H2 Diacetylene 5.742 6.811 -1.069
CHONH2 formamide 3.024 4.080 -1.056
CHONH2 formamide 3.024 4.080 -1.056
NO2 Nitrogen dioxide 1.856 2.910 -1.055
CH2CHCH3 Propene 4.991 5.990 -0.998
C3H6 Cyclopropane 4.646 5.640 -0.994
C2H4 Ethylene 3.194 4.188 -0.993
N2O Nitrous oxide 2.037 2.998 -0.961
CH3OH Methyl alcohol 2.417 3.210 -0.793
NH3 Ammonia 1.310 2.103 -0.792
CH3NH2 methyl amine 2.967 3.754 -0.787
H2CO Formaldehyde 1.991 2.770 -0.778
HCN Hydrogen cyanide 1.835 2.593 -0.758
BF3 Borane, trifluoro- 1.676 2.420 -0.744
SiH4 Silane 4.042 4.777 -0.736
O2 Oxygen diatomic 0.842 1.562 -0.720
H2O Water 0.786 1.501 -0.715
CO2 Carbon dioxide 1.800 2.507 -0.707
C2H6 Ethane 3.571 4.226 -0.655
O2 Oxygen diatomic 0.917 1.562 -0.645
NO Nitric oxide 1.053 1.698 -0.645
CH3F Methyl fluoride 1.930 2.540 -0.610
C2H6 Ethane 3.639 4.226 -0.587
F2 Fluorine diatomic 0.616 1.160 -0.544
CO Carbon monoxide 1.438 1.953 -0.515
N2 Nitrogen diatomic 1.223 1.710 -0.487
CH4 Methane 1.973 2.448 -0.475
HF Hydrogen fluoride 0.372 0.800 -0.429
H2 Hydrogen diatomic 0.451 0.787 -0.337
H2+ Hydrogen cation 0.340 0.469 -0.129
C10H8 Azulene 16.803 15.520 1.283