In this study, 1-benzofuran-2-carboxylic acid was synthesized and characterized by FT-IR, 1HNMR and single crystal XRD analysis. The compound crystallizes in monoclinic system with space group P21/n and Z = 4. Its vibrational frequencies and optimized geometric parameters has been calculated using DFT method with UB3LYP/6-31G (d, p) basis sets by Gaussian 03 software. The calculated vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) were compared with experimentally measured values and found to be in good agreement with each other. Additionally, molecular electrostatic potential maps, density of states, frontier molecular orbitals and the other related molecular energy values have been evaluated using the same theoretical calculations.