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Comparison of polarizabilities for BLYP/cc-pV(T+d)Z

Units are Å3
Change units.
species name calculated experimental difference
S Sulfur atom 1.862 2.900 -1.038
Cl Chlorine atom 1.342 2.180 -0.838
H2S Hydrogen sulfide 2.832 3.631 -0.799
HCl Hydrogen chloride 1.820 2.515 -0.695
C6H5F Fluorobenzene 9.637 10.200 -0.563
C2H8N2 Ethylenediamine 6.706 7.200 -0.495
C6H5OCH3 Anisole 12.607 13.100 -0.493
C Carbon atom 1.288 1.760 -0.472
C6H5OH phenol 10.465 10.909 -0.444
CH3NO2 Methane, nitro- 4.378 4.800 -0.422
O Oxygen atom 0.400 0.802 -0.402
CH2CHCHO Acrolein 5.985 6.379 -0.394
H Hydrogen atom 0.281 0.667 -0.386
F Fluorine atom 0.242 0.557 -0.315
C6H10O cyclohexanone 10.762 11.061 -0.298
SiH4 Silane 4.505 4.777 -0.273
CH3COCH2CH3 2-Butanone 7.942 8.190 -0.248
CH3NH2 methyl amine 3.527 3.754 -0.226
Ne Neon atom 0.156 0.381 -0.225
C6H5CHCH2 Styrene 14.193 14.409 -0.216
PH3 Phosphine 4.023 4.237 -0.213
HD Deuterium hydride 0.605 0.791 -0.185
C6H5CH3 toluene 11.699 11.861 -0.162
C3H8O2 Methane, dimethoxy- 7.539 7.700 -0.161
FCN Cyanogen fluoride 2.394 2.550 -0.156
C5H11N Piperidine 10.179 10.320 -0.140
CH2CHCH2CH2CH3 1-pentene 9.522 9.650 -0.127
He Helium atom 0.095 0.208 -0.113
C4H2 Diacetylene 6.738 6.811 -0.072
C5H11N Piperidine 10.258 10.320 -0.061
H2+ Hydrogen cation 0.414 0.469 -0.055
C3H7OH 1-Propanol 6.626 6.670 -0.043
CH3CHO Acetaldehyde 4.330 4.278 0.052
C3H2N2 Malononitrile 5.942 5.790 0.153
C7H16 heptane 13.593 13.371 0.223
C6H5CN phenyl cyanide 12.257 11.981 0.276
C12H10 biphenyl 20.792 19.640 1.152