return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for MP2=FULL/6-31G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.888    
C16H10 Pyrene 24.160 29.720 -5.560
C24H12 Coronene 38.275 42.499 -4.224
PBr3 Phosphorus tribromide 10.688 14.380 -3.692
(CH3)3CC(CH3)3 tetramethylbutane 12.062 15.610 -3.548
C10H22 Decane 15.664 19.100 -3.436
C2F6 hexafluoroethane 3.496 6.819 -3.324
C9H20 Nonane 14.092 17.370 -3.278
C10H8 naphthalene 14.164 17.400 -3.236
GeCl4 Germanium Tetrachloride 9.295 12.490 -3.195
CCl3CHO trichloroacetaldehyde 7.430 10.500 -3.070
AsCl3 Arsenous trichloride 8.358 11.370 -3.012
C6H15N triethylamine 10.432 13.380 -2.947
C6H4Cl2 1,3-dichlorobenzene 11.127 13.729 -2.602
CSe2 Carbon diselenide 8.684 11.269 -2.585
CH3CHBrCH3 i-propyl bromide 7.026 9.600 -2.574
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.876 8.401 -2.524
C6H12 hex-1-ene 9.127 11.650 -2.523
HCCCl Chloroacetylene 3.550 6.070 -2.519
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.685 8.000 -2.316
C6H5F Fluorobenzene 7.970 10.200 -2.230
BeH2 beryllium dihydride 2.130 4.340 -2.211
C3H7OC3H7 di-n-propyl ether 10.020 12.219 -2.200
C4H5N Pyrrole 5.877 7.940 -2.062
CHCCH2CH3 1-Butyne 5.373 7.410 -2.037
CH3CH2CH2Br n-propyl bromide 7.048 9.070 -2.022
CH3CH2CH2CN Butanenitrile 6.384 8.400 -2.016
CH3CH2SH ethanethiol 5.393 7.380 -1.986
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.526 6.499 -1.973
Cl2 Chlorine diatomic 2.643 4.610 -1.967
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.546 6.499 -1.953
NH2CH2CH2CH3 1-Propanamine 5.776 7.700 -1.924
CH2ClCH2OH 2-Chloroethanol 4.967 6.880 -1.913
C5H10 Cyclopentane 7.266 9.170 -1.903
C4H2 Diacetylene 4.912 6.811 -1.898
C5H8O Cyclopentanone 7.367 9.250 -1.883
P Phosphorus atom 1.767 3.630 -1.863
C4H10O 1-Butanol 6.810 8.570 -1.760
C3H4N2 1H-Imidazole 5.339 7.090 -1.751
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.343 8.049 -1.706
Li Lithium atom 22.662 24.330 -1.668
NO2 Nitrogen dioxide 1.251 2.910 -1.659
C4H8O2 Ethyl acetate 6.967 8.620 -1.653
CH3CH2COOH Propanoic Acid 5.326 6.960 -1.634
SiH4 Silane 3.195 4.777 -1.583
O3 Ozone 1.503 3.079 -1.576
C3H7ONO Propyl nitrite 6.943 8.500 -1.557
C2H5CN ethyl cyanide 4.831 6.240 -1.409
Cl Chlorine atom 0.817 2.180 -1.363
C2H4 Ethylene 2.825 4.188 -1.362
SeF6 Selenium hexafluoride 3.966 5.320 -1.354
C2N2 Cyanogen 3.690 5.015 -1.325
CHONH2 formamide 2.920 4.080 -1.159
CHONH2 formamide 2.925 4.080 -1.154
C3H8 Propane 4.821 5.921 -1.100
Ar Argon atom 0.591 1.664 -1.073
SF6 Sulfur Hexafluoride 3.467 4.490 -1.023
GeF4 Germanium tetrafluoride 3.061 4.050 -0.988
C2H6 Ethane 3.318 4.226 -0.908
NO Nitric oxide 0.869 1.698 -0.829
C Carbon atom 0.954 1.760 -0.806
O2 Oxygen diatomic 0.795 1.562 -0.767
O2 Oxygen diatomic 0.835 1.562 -0.726
CH3F Methyl fluoride 1.857 2.540 -0.683
CH4 Methane 1.799 2.448 -0.649
CO Carbon monoxide 1.313 1.953 -0.640
N Nitrogen atom 0.490 1.100 -0.610
FCN Cyanogen fluoride 1.944 2.550 -0.606
Be Beryllium atom 5.027 5.600 -0.573
CO2 Carbon dioxide 1.962 2.507 -0.545
N2 Nitrogen diatomic 1.252 1.710 -0.458
O Oxygen atom 0.353 0.802 -0.449
F2 Fluorine diatomic 0.738 1.160 -0.422
F Fluorine atom 0.248 0.557 -0.309
Ne Neon atom 0.183 0.381 -0.198
C10H8 Azulene 15.853 15.520 0.333
Na Sodium atom 27.191 24.110 3.082