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The compound 4-cholorophenoxy acetonitrile (CPAN) was examined using Nonlinear optical properties in the current study. With the aid of normal coordinate analysis and the SQMFF methodology, vibrational analysis of FT-IR and FT-Raman has been conducted. Natural bond orbital analysis is used to analyze the electronic stability of the compound created by hyper conjugative contacts and charge delocalization, and the Frontier molecular orbital energy gap confirms the molecule's optical activity. ESP recognizes the nucleophilic and electrophilic areas of molecules, and the chemical implication of molecules was explained using ELF, LOL. Third-order nonlinear optical (NLO) investigations are carried out on a CPAN crystal using the Z-scan technique, and optical properties are established. [ABSTRACT FROM AUTHOR]