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IV.A.5. Compare Barriers to Internal Rotation for C6H5OH (phenol)

Experimental barrier to internal rotation is 14.1 kJ/mol
Experimental data from 1969Ped/Wes:59
V2=1175+-20 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -3.9
PM3 24.2

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF -4.4 -3.0 -4.1 -2.7
density functional B3LYP 3.3 3.0 0.7  
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 -0.3 0.9 -2.0  
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
1969Ped/Wes:59 T Pedersen, NW Larsen, L Nygaard "MICROWAVE SPECTRA OF 6 MONODEUTERIOPHENOLS . MOLECULAR STRUCTURE, DIPOLE MOMENT, AND BARRIER TO INTERNAL ROTATION OF PHENOL" J. Mol. Struct. 4(1) 59, 1969

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