Spectral positions of the main absorption minima of organic semiconductor based on metal-free phthalocyanine molecules are presented. For the better calculation accuracy we present the parameterization of a phthalocyanine macrocycle in terms of a Z-matrix. Calculation results were provided with theoretical calculation of the vibrational and rotational transitions using quantum chemistry methods. Quantum chemistry application «GAMESS» was used as the main software for achieving the results. In this work we produce the quantum chemistry calculation results obtained for a metal-free phthalocyanine molecule with the Hartree-Fock method and with Slater-type orbitals and polarization functions as a main basis set. Spectral coordinates of 40 absorption lines in middle and far IR regions were obtained and encoded. All calculated spectral absorption coordinates correlate well with those presented in prior experimental art of phthalocyanine spectroscopy.

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