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 HNO2 (Nitrous acid)

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 47.6
PM3 30.6
molecular mechanics DREIDING 13.3

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
hartree fock HF 40.8 53.3 48.4 51.7 48.1
density functional B3LYP 59.5 61.0 54.5   52.9
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2 51.2 58.5 51.3   51.4
Coupled Cluster CCSD(T)   55.7      
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
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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