Actually I am doing DFT calculation. I would like to include Raman and VCD spectra in my research article. But I don't have experimental Raman spectra. Comparison of experimental and calculated values are how much important?
It depends on your approach to calculations and on the content of your manuscript. Especially when dealing with halogen chemistry, I have often discussed Raman data, computational data being generally aimed at interpreting the origin of experimental FT-Raman peaks. Sometimes, a solid comparison with experimental data, supported by a reasoned study on the computational setup, can allow for the prediction of the Raman response on non-isolated or even hypothetical molecular systems.
In my personal opinion if this is not the case reporting computed Raman frequencies can be quite useless for the readers (and hence for the reviewers of your research article).
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