This paper is covered up with the comparative studies of ortho, meta and para substituted benzaldehyde using computational chemistry. We have first optimized the structures of titled chloro benzaldehyde by using Gaussian 09 software with the B3LYP/631-G (d,p) basis set. The titled compound's polarizability and hyper-polarizability values have been computed, along with an examination of its non-linear optical characteristics. The titled molecule's total initial static hyper-polarizability as determined by DFT may be a topic for future NLO content that is appealing.