According to a study by Nevin Oliphant and Rodney J. Bartlett, the relatively inexpensive hybrid Hartree-Fock density-functional-theory method yields results which represent a reliable, significant improvement over those obtained with the Hartree-Fock method . Vincenzo Barone et. al. found that computational molecular spectroscopy, born as a branch of quantum chemistry to provide predictions of spectroscopic properties and features, emerged as an independent and highly specialized field and has progressively evolved to become a general tool . By incorporating electron correlation, DFT enables a more precise characterization of molecular properties, rendering it well-suited for predicting vibrational frequencies and intensities of organic compounds. This study proposes the adoption of Density Functional Theory (DFT) coupled with a B3LYP functional, alongside other advanced functions from the Jacob's Ladder for the detection and analysis of chlorobutadiene compounds.