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IV.A.5. Compare Barriers to Internal Rotation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

Experimental barrier to internal rotation is 10.1 kJ/mol
Experimental data from 1993Dur/Cos:257
V1=-371, V2=-103, V3=622, V4=123, V6=-20 cm-1
Energy Differences (Calculated - Experimental) in kJ/mol
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Methods with predefined basis sets
semi-empirical AM1 -6.3
PM3 -6.7

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF 4.4 2.3 2.7
density functional B3LYP 7.1 4.3 4.2
3-21G 6-31G* 6-31+G**
Moller Plesset perturbation MP2 3.1 2.5 4.0
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
1993Dur/Cos:257 Durig, Costner, Wang, Frierson, and Durig. Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-chloro-2-butene. J. Mol. Struct. Vol. 300. pgs. 25y-279.

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