The vibrational fundamental modes of 7-Hydroxy-6-methoxy coumarin (Scopoletin) have been analyzed by combining FTIR, NMR, UV-Vis and quantum chemical calculations. The structural parameters of the compound are determined from the optimized geometry by B3LYP method with 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and have been compared with experimental FTIR spectra. 1 H and 13C NMR spectra have been analyzed and 1 H and 13C nuclear magnetic resonance (NMR) chemical shifts are calculating using gauge independent atomic orbital method (GIAO). The theoretical UV-Vis spectrum of the compound and the electronic properties, such as excitation energies, oscillator strength, wavelength, HOMO and LUMO energies were calculated by time-dependent density functional theory approach (TD-DFT). Thermodynamic properties like heat capacity, entropy and enthalpy have been calculated for the molecule at different temperature
