return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Barriers to Internal Rotation or Inversion for C6H5CH2 (benzyl radical)

Energies in kJ mol-1
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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 41.0
PM3 36.6

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF 70.0 70.9 70.7
ROHF 26.1 28.0 28.7
density functional B3LYP 57.0 58.8 58.2
3-21G 6-31G* 6-31+G**
Moller Plesset perturbation MP2 36.2 71.7  
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.
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