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IV.A.5. Compare Barriers to Internal Rotation for CH3NH2 (methyl amine)

Experimental barrier to internal rotation is 8.3+- 0.0 kJ/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -3.0
PM3 -3.3
molecular mechanics DREIDING 4.1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 0.0 1.7 0.6 0.5
density functional B3LYP 1.2 1.8 0.3  
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 2.2 2.4 1.4  
3-21G 6-31G* 6-31+G** 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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