return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for LSDA/cc-pCVTZ

Units are Å3
Change units.
species name calculated experimental difference
ClF3 Chlorine trifluoride 3.288 7.483 -4.196
ClF3 Chlorine trifluoride 3.793 7.483 -3.690
SiH3Cl chlorosilane 5.935 9.113 -3.178
CH2Cl2 Methylene chloride 5.370 6.659 -1.289
Cl2 Chlorine diatomic 3.403 4.610 -1.207
CF2Cl2 difluorodichloromethane 5.532 6.370 -0.839
H2S Hydrogen sulfide 2.854 3.631 -0.776
CF3Cl Methane, chlorotrifluoro- 3.904 4.650 -0.746
CH3Cl Methyl chloride 3.717 4.416 -0.699
HCl Hydrogen chloride 1.817 2.515 -0.697
SO2 Sulfur dioxide 3.193 3.882 -0.690
CH3CH2SH ethanethiol 6.709 7.380 -0.671
SO3 Sulfur trioxide 3.694 4.297 -0.603
CH3CH2SH ethanethiol 6.786 7.380 -0.594
C2H4 Ethylene 3.650 4.188 -0.538
O2 Oxygen diatomic 1.129 1.562 -0.433
CH2F2 Methane, difluoro- 2.338 2.761 -0.423
CHF3 Methane, trifluoro- 2.379 2.801 -0.422
CH3SH Methanethiol 4.767 5.186 -0.420
H2O Water 1.086 1.501 -0.415
HCN Hydrogen cyanide 2.185 2.593 -0.408
H2CO Formaldehyde 2.389 2.770 -0.381
F2 Fluorine diatomic 0.790 1.160 -0.370
CO2 Carbon dioxide 2.187 2.507 -0.320
BF3 Borane, trifluoro- 2.136 2.420 -0.284
N2 Nitrogen diatomic 1.472 1.710 -0.238
CH3F Methyl fluoride 2.318 2.540 -0.221
CO Carbon monoxide 1.732 1.953 -0.221
SiH4 Silane 4.686 4.777 -0.091
Si2H6 disilane 9.351 9.410 -0.059
CaO Calcium monoxide 6.919 2.841 4.078