Abstract

In This research studies spectroscopy and thermodynamic properties of Chloroform molecule CHCl3, Also the study includes plot of molecule potential energy curve of (C-H) and (C-Cl) bonds, Then the dissociated energy which was (2.65 eV) for (C-H) and (1.88eV) for (C-Cl), And study covers the vibration modes of CHCl3 and frequencies which were active in Raman and IR spectra due to the change of polarization and dipole moment at  molecule. Orbit energy Homo was (-10.879 eV) for higher orbit energy occupied and (0.7972 eV) for Lumo lower orbit energy unoccupied. Also total charge density and electrostatic potential were calculated from the diagrams in two and three dimensions. Thermodynamic properties such as Heat of Formation (∆H˚f) kcal/mol, Enthalpy (H) cal/mol, Heat Capacity (Cp) cal/k/mol, Entropy (S) cal/k/mol, and Gebb's energy (G) kcal/mol were calculated at room temperature and were (-20.874, 3502.104, 16.339, 77.974, -19.734)respectively.