The method of detecting cresol in the air by vibrational spectra

The article analyzes the population of three isomers of the cresol molecule based on Boltzmann statistics. Within the framework of the DFT/B3LYP density functional theory with a base set of 6-31G(d), the vibrational spectra of these isomers are calculated. Theoretical IR and Raman spectra of cresol are given, taking into account the population of isomers. These spectra can serve as a sample for the detection of cresol in the air from experimentally captured vibrational spectra.