Thanks for the reply, Can the standard packages analyse for the normal modes. I am trying to apply Raman/PLspectra of semiconductor materials to figure out the their opto-electronic properties/performance, Is their any quick software package which can give a general idea by comparing the spectras. 

Thanks for the information. Can you let me know the followings;

1. Any free software package for quantum chemistry , If not, any commercial package?

2. Can we calculate the crystal structure of the material based on Raman/PL spectra and Is there any software package which can do that based upon the text file of Raman/PL spectra. ( I have 2D semi conductor Raman and PL results available, now, I have to explain the peaks (intensity and frequency based upon on crystal strucre and valleytronics)

Thanks a lot Yuriy for providing valuable information!

Dear Yuriy Pilgun,

Can we determine Crystal Structure and Molecular Orientation by using Polarized Raman spectrum? Thanks.