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IV.A.5. Compare Barriers to Internal Rotation for CH3SiH3 (methyl silane)

Experimental barrier to internal rotation is 7.1 kJ/mol
Experimental data from 1996Moa/Ozi:54
V3=591.41, V6=2.9197, V9=0.2658 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -5.6
PM3 -4.7
molecular mechanics DREIDING 2.5

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF -2.3 -1.2 -1.2 -0.3
density functional B3LYP -2.1 -1.2 -1.4 -1.0
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 -1.6 -0.6 -0.5 -0.3
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
1996Moa/Ozi:54 N Moazzen-Ahmadi, I Ozier, GA McRae, EA Cohen,"Millimeter-Wave spectra of CH3SiH3 in the two interacting Torsional States nu12=0, nu6=3 and nu12=1,nu6=0, J. Mol. Spect. 175, 54-61, 1966

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