Abstract: The quantum mechanical calcualtion were carried out on 4-Alkyl 4’-Cyano Biphenyls (C10H21-C6H5-C6H5-CN) using DFT. The IR spectra and Raman activities and its vibration association were discussed. The atomic charges with multipole moments were also computed and discussed.

Keywolds: Cyano Biphenyl, Liquid Crystals, Mesogen, IR Spectra, Raman Activities.

| DOI: 10.17148/IARJSET.2022.9104