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IV.A.5. Compare Barriers to Internal Rotation for CH3CCl3 (Ethane, 1,1,1-trichloro-)

Experimental barrier to internal rotation is 23.0 kJ/mol
Experimental data from 1971Dur/Cra:479
V3=1923.7 cm-1 from solid
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -13.9
PM3 -17.9

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF 1.1 2.4 1.5  
density functional B3LYP -1.0 -0.0 -0.6 -2.6
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 -0.0 3.2 3.6  
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.

References

squib reference
1971Dur/Cra:479 JR Durig, SM Craven, KK Lau, J Bragin "LOW-FREQUENCY VIBRATIONS OF MOLECULAR SOLIDS .10. CH3CCL3, CD3CCL3, CH3CCL2H, AND CH3CF3" J. Chem. Phys. 54(2) 479, 1971

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