For the remaining three isomers, the B3LYP-D3BJ functional combined with the cc-pVDZ basis set was utilized. B3LYP-D3BJ is a variant of the B3LYP functional that includes Grimme's D3 dispersion correction with Becke-Johnson (BJ) damping, making it more suitable for capturing non-covalent interactions such as van der Waals forces. This method is particularly effective for systems where dispersion interactions play a significant role in the stabilization of molecular geometries. The vibrational frequencies and infrared (IR) intensities for these isomers were calculated based on the optimized geometries using the Psi4 software package, a robust quantum chemistry software designed for ab initio calculations, including DFT. The DFT calculations, performed at the optimized geometries, enabled accurate predictions of the IR spectra for each isomer. The vibrational frequencies of molecules are directly related to the motion of atoms within the chemical bonds. These characteristic vibrational frequencies manifest in the infrared (IR) spectrum, making IR spectroscopy a powerful tool for identifying functional groups and understanding molecular structures. By simulating the IR spectra of the isomers, the study could identify specific functional groups within each isomer, providing insights into their molecular structures. The simulated IR spectra also enabled the comparison of vibrational modes across different isomers, facilitating a deeper understanding of their structural differences.