FT-IR spectrum of L- Prolinium Picrate (LPOP) molecule has been recorded in the region 4000–400 cm-1. Optimized geometrical structures, harmonic vibrational frequencies, intensities, reduced mass and force constants have been computed by the B3 Based (B3LYP) density functional method using 6-31+G(d, p) basis set. The observed FT-IR vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. Second harmonic generation (SHG) efficiency of the grown crystal has been studied using Nd:YAG laser.
