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 3.802    
CCl4 Carbon tetrachloride 7.239 10.002 -2.763
AsCl3 Arsenous trichloride 8.622 11.370 -2.748
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.058 8.401 -2.342
(CH3)3CC(CH3)3 tetramethylbutane 13.398 15.610 -2.212
NO2 Nitrogen dioxide 0.743 2.910 -2.168
CSe2 Carbon diselenide 9.109 11.269 -2.160
Cl2 Chlorine diatomic 2.560 4.610 -2.050
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.040 8.000 -1.961
C9H20 Nonane 15.483 17.370 -1.888
C6H4Cl2 1,3-dichlorobenzene 11.898 13.729 -1.832
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.753 6.499 -1.746
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.773 6.499 -1.726
H2Se Hydrogen selenide 3.120 4.770 -1.650
C6H12 hex-1-ene 10.055 11.650 -1.595
CH2ClCH2OH 2-Chloroethanol 5.298 6.880 -1.583
Cl Chlorine atom 0.703 2.180 -1.477
CH3CH2SH ethanethiol 5.923 7.380 -1.456
H2S Hydrogen sulfide 2.266 3.631 -1.364
C4H2 Diacetylene 5.447 6.811 -1.363
NH2CH2CH2CH3 1-Propanamine 6.373 7.700 -1.327
C5H8O Cyclopentanone 7.941 9.250 -1.309
SeF6 Selenium hexafluoride 4.069 5.320 -1.251
HCl Hydrogen chloride 1.292 2.515 -1.222
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.859 8.049 -1.190
C2N2 Cyanogen 3.833 5.015 -1.181
C4H8O2 Ethyl acetate 7.464 8.620 -1.156
SiH4 Silane 3.657 4.777 -1.120
C2H4 Ethylene 3.163 4.188 -1.025
CH3CH(CH3)CH3 Isobutane 7.004 8.009 -1.006
CHONH2 formamide 3.135 4.080 -0.944
CHONH2 formamide 3.146 4.080 -0.933
PH3 Phosphine 3.403 4.237 -0.834
O2 Oxygen diatomic 0.757 1.562 -0.804
N2O Nitrous oxide 2.211 2.998 -0.787
NO Nitric oxide 0.916 1.698 -0.782
CH3NH2 methyl amine 2.998 3.754 -0.755
NH3 Ammonia 1.376 2.103 -0.727
H2O Water 0.850 1.501 -0.651
CH3F Methyl fluoride 1.915 2.540 -0.625
F2 Fluorine diatomic 0.592 1.160 -0.568
CO2 Carbon dioxide 1.960 2.507 -0.548
CH4 Methane 1.980 2.448 -0.468
N2 Nitrogen diatomic 1.256 1.710 -0.454
CO Carbon monoxide 1.523 1.953 -0.430
F Fluorine atom 0.148 0.557 -0.409
HF Hydrogen fluoride 0.396 0.800 -0.404
H2 Hydrogen diatomic 0.427 0.787 -0.360
H2+ Hydrogen cation 0.323 0.469 -0.147
Be Beryllium atom 5.975 5.600 0.375
C10H8 Azulene 17.068 15.520 1.548