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This article is based on the Density Functional Theory (DFT) simulations approach to examine the structural and vibrational behaviour of pure 6O.6 and fluorinated 6O.6 liquid crystalline compounds. The molecular interactions of the molecules were investigated by their optimised molecular structure. Identification of significant functional groups and their dynamic behaviours are made with the help of vibrational frequencies obtained through DFT calculations. Vibrational Energy Distribution Analysis (VEDA) software was used to perform the Potential Energy Distribution (PED) function of FT-IR and Raman spectra. Furthermore, changes in vibrational peaks provide insight into structural modifications. This investigation mainly focused on analysing the different reactivity, thermodynamic parameters and non-linear optical (NLO) properties of the compounds. This also helps to open a new path for further investigations into optoelectronic applications and molecular dynamics. [ABSTRACT FROM AUTHOR]