The present work comprises the characterization of zeolite properties in the view of their usability as catalysts in the isomerization of xylenes and ethanol-to-hydrocarbon (ETH) process. Therefore, the intermediate products of these reactions have been proposed as the 5-and 7-membered hydrocarbon ring structures. The quantum chemical calculations were carried out at the periodic DFT GGA + D level of theory to optimize the structures of zeolites and xylenes and the protonated forms of the latter. The isomerization and the ETH processes have similar intermediate products; their identification is not, however, possible spectroscopically; hence, the quantum chemical calculations deemed necessary. The calculations include thermal effectsthe entropic contributions were calculated via the classic, harmonic vibrational analysis, and the Gibbs free energies were calculated at T = 298 K, the temperature at which the spectra of gaseous and adsorbed species were recorded. Based on the analysis of the contributions to the adsorption energy of the hydrocarbon 5-and 7-membered ring structures and having verified the results via comparison of the calculated IR spectra to the experimental ones, the most probable intermediate products were proposed.