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Comparison of polarizabilities for PBEPBEultrafine/cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.984    
PBr3 Phosphorus tribromide 10.989 14.380 -3.391
CSe2 Carbon diselenide 7.989 11.269 -3.280
AsCl3 Arsenous trichloride 8.659 11.370 -2.711
CH2CHCHCH2 1,3-Butadiene 6.729 8.881 -2.152
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.340 8.401 -2.060
Cl2 Chlorine diatomic 2.659 4.610 -1.951
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.214 8.000 -1.787
(CH3)3CC(CH3)3 tetramethylbutane 13.921 15.610 -1.688
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.938 6.499 -1.561
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.987 6.499 -1.513
CH2ClCH2OH 2-Chloroethanol 5.478 6.880 -1.402
CH3CH2SH ethanethiol 5.994 7.380 -1.386
C6H4Cl2 1,3-dichlorobenzene 12.344 13.729 -1.385
H2S Hydrogen sulfide 2.270 3.631 -1.360
HCl Hydrogen chloride 1.307 2.515 -1.208
C6H15N triethylamine 12.192 13.380 -1.188
C9H20 Nonane 16.242 17.370 -1.128
SeF6 Selenium hexafluoride 4.246 5.320 -1.074
SO2 Sulfur dioxide 2.820 3.882 -1.063
C6H12 hex-1-ene 10.588 11.650 -1.062
C2H2 Acetylene 2.430 3.487 -1.057
CH3CH2COOH Propanoic Acid 5.930 6.960 -1.030
NO2 Nitrogen dioxide 1.883 2.910 -1.027
C5H8O Cyclopentanone 8.228 9.250 -1.021
C2N2 Cyanogen 4.020 5.015 -0.995
C2H4 Ethylene 3.259 4.188 -0.929
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.133 8.049 -0.917
N2O Nitrous oxide 2.083 2.998 -0.914
C4H2 Diacetylene 5.949 6.811 -0.861
C3H6 Cyclopropane 4.781 5.640 -0.859
CHONH2 formamide 3.233 4.080 -0.846
CHONH2 formamide 3.234 4.080 -0.846
CH2CHCH3 Propene 5.148 5.990 -0.842
C3H7OC3H7 di-n-propyl ether 11.423 12.219 -0.796
C4H10O 1-Butanol 7.776 8.570 -0.794
C4H8O2 Ethyl acetate 7.834 8.620 -0.786
NH3 Ammonia 1.378 2.103 -0.725
HCN Hydrogen cyanide 1.875 2.593 -0.718
H2CO Formaldehyde 2.086 2.770 -0.683
CH3OH Methyl alcohol 2.531 3.210 -0.679
H2O Water 0.827 1.501 -0.674
CH3NH2 methyl amine 3.098 3.754 -0.656
O2 Oxygen diatomic 0.916 1.562 -0.646
CO2 Carbon dioxide 1.870 2.507 -0.637
NO Nitric oxide 1.067 1.698 -0.632
SiH4 Silane 4.158 4.777 -0.619
BF3 Borane, trifluoro- 1.807 2.420 -0.613
C2H6 Ethane 3.676 4.226 -0.550
F2 Fluorine diatomic 0.615 1.160 -0.546
CH3F Methyl fluoride 2.015 2.540 -0.524
CO Carbon monoxide 1.466 1.953 -0.487
C2H6 Ethane 3.749 4.226 -0.477
N2 Nitrogen diatomic 1.239 1.710 -0.471
CH4 Methane 2.024 2.448 -0.424
HF Hydrogen fluoride 0.388 0.800 -0.412
H2 Hydrogen diatomic 0.459 0.787 -0.329
H2+ Hydrogen cation 0.349 0.469 -0.120
C10H8 Azulene 17.282 15.520 1.762