Many article shows the assigned Raman spectra, whether Eg, Ag, etc. I'm unable assign those peaks. From theoretical Raman, we can assign the peak for the respective bond stretching or bending. But how to understand if those are doubly degenerate or triply degenerate?
Jürgen Weippert
If your software can't do that, you have a problem for more complex objects. Gaussian didn't have a particularly great start with symmetry usage, that was one of the initial advantages of Turbomole, but nowadays it is possible. It's still not straightforward, to my extent of knowledge, though:
https://www.researchgate.net/post/How-can-one-perform-a-symmetry-constrained-optimization-in-gaussian
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