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IV.A.5. Compare Barriers to Internal Rotation for CH3CHOHCH3 (Isopropyl alcohol)

Experimental barrier to internal rotation is 7.0 kJ/mol
Experimental data from 1970Kon/Hir:97
V3=1.68 kcal/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 4.7
PM3 4.7
molecular mechanics DREIDING 8.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
hartree fock HF -0.5 -0.3 -0.8 -1.3  
density functional B3LYP 2.4 -0.1 -1.7 -1.9  
3-21G 6-31G* 6-31+G** cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 1.3 0.1 -0.8 -1.2  
B2PLYP         -1.9
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.

References

squib reference
1970Kon/Hir:97 S Kondo, E Hirota "Microwave spectrum and Internal Rotation of Isopropyl Alcohol" J. Mol. Spec. 34, 97-107 (1970)

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