2-Amino-5-fluorobenzonitrile (2A5FBN), a novel molecule has been reported after mutually experimental and theoretical approaches on molecular atomic structure, vibrational spectra, Non-linear Optics (NLO) properties, Natural Bond Orbital (NBO) analysis and Molecular Electrostatic Potential (MEP). The Fourier Transform Infrared Spectroscopy (FTIR) (400-4000 cm-1) and FT-Raman spectra (50-3500 cm-1) of 2A5FBN were recorded. The density functional Hybrid functional Becke, three-parameter, Lee-Yang-Parr (HF/B3LYP) methods with 6-311++G (2d, p) as higher basis set was determined the molecular geometry, harmonic vibrational frequencies and bonding features of 2A5FBN in the ground state. Time-dependent Density Functional Theory (TD-DFT) has produced the calculated energy and oscillator strength. The calculated Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies show that charge transfer occurs within the molecule. Mulliken Population Analysis (MPA) and Natural Population Analysis (NPA) on charges also have been evaluated. Eventual investigation on thermodynamic parameters like enthalpy, Gibbs free energy, zero point energy, entropy, heat capacity, dipole moment and atomic charges have also been conducted. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.
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