In the final stage of the study, a comparative analysis was conducted on the IR spectra of the nine isomers of chlorobutadiene compounds (TCBD isomers). This comparison was crucial for elucidating their molecular structures and provided a systematic way to distinguish between different isomers based on their vibrational signatures. Additionally, the DFT-simulated IR spectra were compared with IR spectra generated using the Hartree-Fock (HF) method to assess the relative accuracy of DFT versus HF in predicting vibrational frequencies and IR intensities. To further validate the computational results, the simulated IR spectra were compared against experimental IR data. This validation step ensured the reliability and robustness of the computational model employed in the study. The ability of DFT, particularly the B3LYP and B3LYP-D3BJ functionals, to accurately simulate the IR spectra and predict the vibrational properties of the TCBD isomers demonstrated the method's effectiveness in elucidating molecular structures. The comparative analysis between the DFT-based simulations and experimental IR spectra also provided rigorous validation for the DFT model, solidifying its credibility in studying the molecular structures of complex systems like TCBD compounds.