Equilibrium Structures and Vibrational Assignments for Isoamyl Alcohol and tert-Amyl Alcohol: A Density Functional Study
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Equilibrium Structures and Vibrational Assignments for Isoamyl Alcohol and tert-Amyl Alcohol: A Density Functional Study Wolfgang Förner and Hassan M. Badawi Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia Supporting Information Table S1. Internal coordinate definitions of isoamyl alcohol and tert-amyl alcohol (for atom numbering see Figure 1). Table S2. Group coordinates (not normalized, all are of a species in gauche conformers) for isoamyl and tert-amyl alcohol (both molecules must have (3 × 18 – 6) = 48 coordinates). Table S3. Calculated (DFT and MP2) structural parameters, dipole moments and rotational constants for gauche-trans isoamyl alcohol and gauche-gauche tert-amyl alcohol (for atom numbering see Figure 1).
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