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 MP2=FULL/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.775    
AsCl3 Arsenous trichloride 8.622 11.370 -2.748
(CH3)3CC(CH3)3 tetramethylbutane 13.212 15.610 -2.397
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.029 8.401 -2.372
NO2 Nitrogen dioxide 0.743 2.910 -2.168
CSe2 Carbon diselenide 9.109 11.269 -2.160
C9H20 Nonane 15.245 17.370 -2.125
Cl2 Chlorine diatomic 2.560 4.610 -2.050
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.983 8.000 -2.018
C6H4Cl2 1,3-dichlorobenzene 11.832 13.729 -1.897
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.695 6.499 -1.804
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.718 6.499 -1.781
C6H12 hex-1-ene 9.909 11.650 -1.741
C6H5F Fluorobenzene 8.513 10.200 -1.687
CH2ClCH2OH 2-Chloroethanol 5.212 6.880 -1.669
H2Se Hydrogen selenide 3.129 4.770 -1.641
CH3CH2SH ethanethiol 5.836 7.380 -1.543
Cl Chlorine atom 0.703 2.180 -1.477
NH2CH2CH2CH3 1-Propanamine 6.252 7.700 -1.447
H2S Hydrogen sulfide 2.190 3.631 -1.441
C4H2 Diacetylene 5.396 6.811 -1.415
C4H2 Diacetylene 5.400 6.811 -1.410
C5H8O Cyclopentanone 7.869 9.250 -1.381
SF6 Sulfur Hexafluoride 3.167 4.490 -1.323
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.777 8.049 -1.272
HCl Hydrogen chloride 1.246 2.515 -1.269
C4H8O2 Ethyl acetate 7.363 8.620 -1.257
SeF6 Selenium hexafluoride 4.069 5.320 -1.251
C2N2 Cyanogen 3.833 5.015 -1.181
SiH4 Silane 3.611 4.777 -1.166
Ar Argon atom 0.505 1.664 -1.159
CH3CH(CH3)CH3 Isobutane 6.895 8.009 -1.114
C2H4 Ethylene 3.098 4.188 -1.089
CH3NO2 Methane, nitro- 3.777 4.800 -1.023
CHONH2 formamide 3.073 4.080 -1.006
CHONH2 formamide 3.083 4.080 -0.997
PH3 Phosphine 3.335 4.237 -0.901
CH3NH2 methyl amine 2.905 3.754 -0.849
NH3 Ammonia 1.284 2.103 -0.819
O2 Oxygen diatomic 0.758 1.562 -0.804
N2O Nitrous oxide 2.211 2.998 -0.787
NO Nitric oxide 0.916 1.698 -0.782
H2O Water 0.763 1.501 -0.738
CH3F Methyl fluoride 1.865 2.540 -0.674
CH3CHO Acetaldehyde 3.654 4.278 -0.624
F2 Fluorine diatomic 0.592 1.160 -0.568
CO2 Carbon dioxide 1.960 2.507 -0.548
CH4 Methane 1.918 2.448 -0.531
O Oxygen atom 0.288 0.802 -0.514
N2 Nitrogen diatomic 1.256 1.710 -0.454
HF Hydrogen fluoride 0.352 0.800 -0.448
CO Carbon monoxide 1.523 1.953 -0.430
F Fluorine atom 0.148 0.557 -0.409
Ne Neon atom 0.081 0.381 -0.300
Be Beryllium atom 5.975 5.600 0.375
Li Lithium atom 24.942 24.330 0.612
C10H8 Azulene 16.933 15.520 1.413
Na Sodium atom 26.701 24.110 2.591