Dear Colleagues,

In automatized quantum chemical calculations (such as Chem Bio 3D Ultra) sometimes the IR/Raman spectra are not generated due to the fact that out of the first 6 frequencies (which obviously belong to the translation and rotation degrees of freedom) one is negative. This happened in relatively simple, symmetric structures, including ring compounds, after performing geometry optimization. I am fully aware of the fact that in saddle point geometries there may happen negative frequency, but I would not expect it in stable ring structures. I would like to know what is the reason (I am sure it is  a kind of artifact) and, most importantly, how can it be avoided. Apparently the problem is only that the simulated spectrum is not plotted, otherwise the rest of the frequencies seem to be reasonable.

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