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IV.A.5. Compare Barriers to Internal Rotation for CH3OCH2CN (Methoxyacetonitrile)

Experimental barrier to internal rotation is 18.9 kJ/mol
Experimental data from 1993Dur/Tan:851
v1=153+-9, V2=-619+-8, V3=1000+-2, V4=-100+-2 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -8.8
PM3 -5.1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF -2.5 0.4 0.1 -0.6
density functional B3LYP -1.8 -1.1 -2.0  
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 0.0 1.2 0.6  
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
1993Dur/Tan:851 Durig, Tang, and Phan. Raman and Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations and Vibrational Assignment of Cyanomethyl Methyl Ether. J. Raman. Spec. Vol. 24. pgs. 851-865.

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