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IV.A.5. Compare Barriers to Internal Rotation for CH3CH2Cl (Ethyl chloride)

Experimental barrier to internal rotation is 15.4+- 0.1 kJ/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -9.4
PM3 -9.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
hartree fock HF -0.2 0.8 0.6 2.0 0.8
density functional B3LYP -0.8 -0.2 -0.5   -1.3
3-21G 6-31G* 6-31+G** cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2 0.3 1.7 1.7 2.1 0.6
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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