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A new method for calculating vibrational modes in the infrared region of the spectrum is proposed. The method is based on the thermodynamic parameters of the moleculesstandard molar Gibbs free energy change of molecular formation ΔGf 0 (kJ/mol), standard molar enthalpy change of molecular formation ΔHf 0 (kJ/mol) and standard molar entropy of molecule S 0 (J/mol·K). From these thermodynamics parameters the vibrational modes can be calculated using TG= ΔGf 0 /S 0 and TH= ΔHf 0 /S 0 (in K) as ‘apparent’ temperatures. After equation of thermal energy kTG and kTH (where k is Boltzmann constant) to energy of electromagnetic quanta hfG and hfH (where f is frequency in Hz), it can calculate the wavenumbers (in cm -1 ) of vibrational modes as: kTG/ch and kTH/ch (where c is the speed of light and h is the Planck constant).

Some empirical correlations between the thermodynamic properties of hydrogen cyanide, water and acetylene molecules and their infrared spectra