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The potential energy surface (PES) scan was performed for 5-formyl-1h-pyrrole-2-carboxylic acid (FHPC) molecule and the most stable optimized molecular structure was predicted using DFT/B3LYP method with 6-31G basis set. The theoretical vibrational frequencies were calculated for the optimized FHPC molecule using DFT/B3LYP method with cc-pVTZ basis set by Gaussian 09 Program package. The vibrational frequencies were assigned on the basis of potential energy distribution (PED) calculation using VEDA 4.0 program. The molecular reactivity, stability, intramolecular charge transfer studies and the calculation of ionization energy, electron affinity, global hardness, chemical potential, electrophilicity index and softness of the FHPC molecule were carried out using frontier molecular orbitals (FMOs) analysis. The bioactivity of the FHPC molecule was further confirmed using natural bond orbital (NBO) analysis.

Conformational, Vibrational Spectroscopic and Quantum Chemical Studies on 5-formyl-1h-pyrrole-2-carboxylic acid: A DFT Approach