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IV.A.5. Compare Barriers to Internal Rotation for C3H4O (Methylketene)

Experimental barrier to internal rotation is 4.9 kJ/mol
Experimental data from 1966Bak/Chr:883

Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical PM3 -3.6

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF -0.3 0.7 0.5 1.3
density functional B3LYP -0.2 0.1 -0.4 -0.1
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 -1.4 -0.4 -0.9 0.2
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
1966Bak/Chr:883 B Bak, JJ Christiansen, K Kuntsmann, L Nygaard, J Rastrup-Andersen "Microwave Spectrum, Molecular Structure, Barrier to Internal Rotation, and Dipole Moment of Methylketene" J. Chem. Phys. 45(1), 883, 1966

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