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5-fluoro-2-methylbenzonitrile (5F2MLBN), a novel molecule has been reported after mutually experimental and theoretical approaches on molecular atomic structure, vibrational spectra, non-linear optics (NLO) properties. The FT-IR (400–4000 cm-1) and FT-Raman spectra (50-3500 cm-1) of 5F2MLBN were recorded. The density functional HF methods with three higher basis sets were determined the molecular geometry, harmonic vibrational frequencies and bonding features of 5F2MLBN in the ground state. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.

Theoretical Spectroscopic and Second Harmonic Generations Studies of 5–Fluoro-2-Methyl Benzonitrile