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: Calculated > Energy > Internal Rotation > Barriers to internal rotation

Barriers to Internal Rotation or Inversion for SiCl3CH3 (methyltrichlorosilane)

Energies in kJ mol-1
Select one or more entries for a plot and additional details. Then click the submit button.
The entries represent the energy of the barrier to internal rotation. For inversion the entries represent the highest energy scanned.

Methods with predefined basis sets
semi-empirical AM1 0.9
PM3 0.8
PM6 2.7

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF 6.1 7.6 7.8
density functional B3LYP 5.8 7.0 7.4
3-21G 6-31G* 6-31+G**
Moller Plesset perturbation MP2 7.1 8.5 9.4
3-21G 6-31G* 6-31+G**
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
22 06 06 13 16