Density functional theory calculations and vibrational spectra of 6-methyl 1,2,3,4-tetrahyroquinoline

The solid phase FTIR and Raman spectra of 6-methyl 1,2,3,4-tetrahydroquinoline (MTHQ) have been recorded in the regions 4000–100 and 3500–100 cm−1, respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-311+G** basis set combination. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors.