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 PBE1PBE/cc-pCVTZ

Units are Å3
Change units.
species name calculated experimental difference
ClF3 Chlorine trifluoride 3.195 7.483 -4.289
ClF3 Chlorine trifluoride 3.752 7.483 -3.732
SiH3Cl chlorosilane 5.673 9.113 -3.440
CH2Cl2 Methylene chloride 5.247 6.659 -1.413
Cl2 Chlorine diatomic 3.404 4.610 -1.206
CF2Cl2 difluorodichloromethane 5.383 6.370 -0.987
CH3CH2SH ethanethiol 6.482 7.380 -0.898
CF3Cl Methane, chlorotrifluoro- 3.782 4.650 -0.868
CH3CH2SH ethanethiol 6.538 7.380 -0.842
H2S Hydrogen sulfide 2.789 3.631 -0.841
CH3Cl Methyl chloride 3.635 4.416 -0.781
SO2 Sulfur dioxide 3.110 3.882 -0.773
SO3 Sulfur trioxide 3.552 4.297 -0.746
HCl Hydrogen chloride 1.791 2.515 -0.724
C2H4 Ethylene 3.573 4.188 -0.614
CH3SH Methanethiol 4.643 5.186 -0.543
CHF3 Methane, trifluoro- 2.265 2.801 -0.535
CH2F2 Methane, difluoro- 2.227 2.761 -0.534
Si2H6 disilane 8.888 9.410 -0.522
H2CO Formaldehyde 2.278 2.770 -0.492
H2O Water 1.042 1.501 -0.459
HCN Hydrogen cyanide 2.143 2.593 -0.451
PF5 Phosphorus pentafluoride 3.216 3.650 -0.433
O2 Oxygen diatomic 1.142 1.562 -0.420
NO Nitric oxide 1.290 1.698 -0.408
BF3 Borane, trifluoro- 2.018 2.420 -0.402
CO2 Carbon dioxide 2.125 2.507 -0.383
F2 Fluorine diatomic 0.807 1.160 -0.354
SiH4 Silane 4.431 4.777 -0.346
CH3F Methyl fluoride 2.216 2.540 -0.324
CO Carbon monoxide 1.682 1.953 -0.271
N2 Nitrogen diatomic 1.446 1.710 -0.264
CaO Calcium monoxide 6.449 2.841 3.608