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8210761 
Journal Article 
Vibrational spectra and assignments of 3-aminobenzyl alcohol by ab initio Hartree-Fock and density functional method 
Sundaraganesan, N; Anand, B; Meganathan, C; Joshua, BD; Saleem, H 
2008 
1 
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
ISSN: 1386-1425
EISSN: 1873-3557 
69 
1 
198-204 
English 
In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3-aminobenzyl alcohol. The FT-Raman and FT-IR spectra of 3-aminobenzyl alcohol were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by ab initio HF and density functional B3LYP method with 6-311+G(d,p) basis sets. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-311+G(d,p) and B3LYP/6-311+G(d,p) levels of theory. A detailed interpretation of the infrared and Raman spectra of 3-aminobenzyl alcohol is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed. © 2007. 
3-Aminobenzyl alcohol; DFT; FT-IR and FT-Raman spectra; Vibrational analysis