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 SVWN/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.038    
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
C16H10 Pyrene 27.006 29.720 -2.714
CSe2 Carbon diselenide 8.657 11.269 -2.613
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
CH2CHCHCH2 1,3-Butadiene 6.723 8.881 -2.158
Cl2 Chlorine diatomic 2.587 4.610 -2.023
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.507 8.401 -1.894
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.392 8.000 -1.608
(CH3)3CC(CH3)3 tetramethylbutane 14.101 15.610 -1.509
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.024 6.499 -1.476
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.077 6.499 -1.423
H2S Hydrogen sulfide 2.319 3.631 -1.311
CH2ClCH2OH 2-Chloroethanol 5.569 6.880 -1.311
C6H4Cl2 1,3-dichlorobenzene 12.473 13.729 -1.256
HCl Hydrogen chloride 1.306 2.515 -1.209
CH3CH2SH ethanethiol 6.237 7.380 -1.143
C2H2 Acetylene 2.444 3.487 -1.043
C9H20 Nonane 16.332 17.370 -1.038
C6H15N triethylamine 12.365 13.380 -1.015
C6H12 hex-1-ene 10.661 11.650 -0.990
SO2 Sulfur dioxide 2.902 3.882 -0.980
CH3CH2COOH Propanoic Acid 5.983 6.960 -0.977
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C5H8O Cyclopentanone 8.299 9.250 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C2N2 Cyanogen 4.090 5.015 -0.925
C4H2 Diacetylene 5.896 6.811 -0.915
C2H4 Ethylene 3.283 4.188 -0.905
N2O Nitrous oxide 2.152 2.998 -0.846
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.216 8.049 -0.834
C3H6 Cyclopropane 4.844 5.640 -0.796
CHONH2 formamide 3.287 4.080 -0.793
CHONH2 formamide 3.287 4.080 -0.793
CH2CHCH3 Propene 5.198 5.990 -0.792
C4H8O2 Ethyl acetate 7.859 8.620 -0.761
C3H7ONO Propyl nitrite 7.746 8.500 -0.754
NH3 Ammonia 1.362 2.103 -0.740
SiH4 Silane 4.050 4.777 -0.727
C4H10O 1-Butanol 7.846 8.570 -0.724
C3H7OC3H7 di-n-propyl ether 11.518 12.219 -0.702
HCN Hydrogen cyanide 1.903 2.593 -0.690
H2O Water 0.814 1.501 -0.687
CH3OH Methyl alcohol 2.523 3.210 -0.686
H2CO Formaldehyde 2.099 2.770 -0.671
CH3NH2 methyl amine 3.108 3.754 -0.645
BF3 Borane, trifluoro- 1.789 2.420 -0.631
O2 Oxygen diatomic 0.951 1.562 -0.611
C3H7OC3H7 di-n-propyl ether 11.614 12.219 -0.606
CO2 Carbon dioxide 1.903 2.507 -0.604
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.535
C2H6 Ethane 3.712 4.226 -0.514
C2H6 Ethane 3.797 4.226 -0.430
HF Hydrogen fluoride 0.372 0.800 -0.428
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
CH4 Methane 2.039 2.448 -0.409
C10H8 Azulene 17.120 15.520 1.600