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IV.A.5. Compare Barriers to Internal Rotation for CH3CHF2 (Ethane, 1,1-difluoro-)

Experimental barrier to internal rotation is 13.3 kJ/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -7.2
PM3 -7.8

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF 1.9 1.8 1.1 1.1  
density functional B3LYP 2.7 1.8 -0.8 -1.1  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 3.4 3.6 1.3 0.8  
B2PLYP         -0.8
Coupled Cluster CCSD       0.3  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-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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