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Equilibrium geometric structure of 5-Bromo-2-methoxybenzonitrile (5B2MOBN) has been carried out through quantum mechanical calculations aided by Density Functional Theory (DFT). Geometrical parameters (bond length, bond angle and dihedral angle) are predicted by using DFT levels employing HF/B3LYP methods with 6-311++G (2d,p) as basis set. The FT-IR and FTRaman spectra of the 5B2MOBN were recorded and analyzed by the same level of theory. Frequency doubling and Second Harmonic Generation (SHG) applications are exist in the title molecule, so that the Non Liner Optical (NLO) properties were calculated by the same method with different basis sets.

Spectroscopic and Second Harmonic Generations Studies of 5-Bromo-2- Methoxybenzonitrile by DFT