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 B1B95/cc-pCVTZ

Units are Å3
Change units.
species name calculated experimental difference
ClF3 Chlorine trifluoride 3.182 7.483 -4.302
ClF3 Chlorine trifluoride 3.753 7.483 -3.730
SiH3Cl chlorosilane 5.636 9.113 -3.477
CS2 Carbon disulfide 6.999 8.749 -1.749
CH2Cl2 Methylene chloride 5.233 6.659 -1.426
Cl2 Chlorine diatomic 3.397 4.610 -1.213
CF2Cl2 difluorodichloromethane 5.368 6.370 -1.002
CH3CH2SH ethanethiol 6.453 7.380 -0.926
CF3Cl Methane, chlorotrifluoro- 3.770 4.650 -0.880
CH3CH2SH ethanethiol 6.507 7.380 -0.872
H2S Hydrogen sulfide 2.770 3.631 -0.860
CH3Cl Methyl chloride 3.624 4.416 -0.792
SO2 Sulfur dioxide 3.092 3.882 -0.790
SO3 Sulfur trioxide 3.536 4.297 -0.762
HCl Hydrogen chloride 1.782 2.515 -0.733
C2H4 Ethylene 3.552 4.188 -0.636
Si2H6 disilane 8.813 9.410 -0.597
C2H4O Ethylene oxide 3.841 4.431 -0.589
CH3SH Methanethiol 4.622 5.186 -0.565
CH2F2 Methane, difluoro- 2.212 2.761 -0.549
CHF3 Methane, trifluoro- 2.253 2.801 -0.548
H2CO Formaldehyde 2.263 2.770 -0.507
H2O Water 1.039 1.501 -0.462
HCN Hydrogen cyanide 2.132 2.593 -0.461
PF5 Phosphorus pentafluoride 3.200 3.650 -0.450
O2 Oxygen diatomic 1.137 1.562 -0.425
NO Nitric oxide 1.284 1.698 -0.414
BF3 Borane, trifluoro- 2.012 2.420 -0.408
SiH4 Silane 4.385 4.777 -0.392
CO2 Carbon dioxide 2.116 2.507 -0.391
F2 Fluorine diatomic 0.810 1.160 -0.350
CH3F Methyl fluoride 2.202 2.540 -0.338
CO Carbon monoxide 1.673 1.953 -0.280
N2 Nitrogen diatomic 1.440 1.710 -0.270
CaO Calcium monoxide 6.523 2.841 3.682
MgO magnesium oxide 7.506 1.750 5.756