Journal of Spectroscopy / 2013 / Article / Tab 2

Research Article

Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 2

Electronic energies, and relative energies and mean calculated vibrational deviations between the conformers of BzChCl.

Conformer I
Conformer II
Conformer III
Conformer IV

Energy (Hartree/part.) −1133.243575 −1133.242015 −1133.239145 −1133.238584
Relative energy (kcal/mol) 0.00 0.978 2.778 3.130
Vib. deviations | | | | Δ 𝜈 a v e 0.00 6.219688 9.875208 6.393542

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