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IV.A.5. Compare Barriers to Internal Rotation for C2H5NO3 (Nitric acid, ethyl ester)

Experimental barrier to internal rotation is 2.5 kJ/mol
Experimental data from 1974Riv/Wil:1376
V1=6.099, V2=-4.050, V3=2.974, V4=0.830 kcal/mol
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 15.8
PM3 20.4

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF 35.1 40.9 40.8
density functional B3LYP 37.8 36.2 36.8
3-21G 6-31G* 6-31+G**
Moller Plesset perturbation MP2 37.8 40.7 39.0
3-21G 6-31G* 6-31+G**
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
1974Riv/Wil:1376 DG Scroggin, JM Riveros, EB Wilson, "Microwave spectrum and rotational isomerism of ethyl nitrate" J. Chem. Phys. 60, 1376, 1974

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