Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-amino-o-cresol

The Fourier transform Raman and Fourier transform infrared spectra of 5-amino-o-cresol (5AOC) were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities were calculated by HF and density functional B3LYP method with the 6-311G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-311G(d,p) and B3LYP/6-311G(d,p) levels of theory. A detailed interpretation of the infrared and Raman spectra of 5-amino-o-cresol is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.