We extend the prediction of vibrational spectra to large sized polycyclic aromatic hydrocarbon (PAH) molecules comprising up to ∼1500 carbon atoms by e v aluating the efficiency of several computational chemistry methodologies. We employ classical mechanics methods (Amber and Gaff) with impro v ed atomic point charges, semi-empirical (PM3, and density functional tight binding), and density functional theory (B3LYP) and conduct global optimizations and frequency calculations in order to investigate the impact of PAH size on the vibrational band positions. We primarily focus on the following mid-infrared emission bands 3.3, 6.2, 7.7, 8.6, 11.3, 12.7, and 17.0 μm. We dev eloped a general Frequenc y Scaling Function ( FSF ) to shift the bands and to provide a systematic comparison versus the three methods for each PAH. We first validate this procedure on IR scaled spectra from the NASA Ames PAH Database, and extend it to new large PAHs. We show that when the FSF is applied to the Amber and Gaff IR spectra, an agreement between the normal mode peak positions with those inferred from the B3LYP/4-31G model chemistry is achieved. As calculations become time intensive for large sized molecules N c
