For this study, Density Functional Theory (DFT) was employed using the B3LYP functional and the 6-31G* basis set to compute both the initial geometry optimization and vibrational frequencies of six isomers from a total of nine isomers. The B3LYP functional is a widely used hybrid functional in computational chemistry and belongs to the fourth rung of Perdew's Jacob's Ladder framework in DFT. Hybrid functionals, such as B3LYP, offer a balanced approach by incorporating exact exchange from Hartree-Fock (HF) theory into the Generalized Gradient Approximation (GGA) or Meta-GGA framework, thereby improving the accuracy of DFT calculations, especially for systems with moderate electron correlation effects. The selection of B3LYP for this study was motivated by its ability to handle larger molecular systems without imposing excessive computational demands, while still providing a reasonable level of accuracy in predicting molecular properties.