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Related to the question Are there dashboards displaying experimental properties of molecular materials?

My question is: Are there any good, free, online databases on calculated vibrational modes of inorganic molecules, in particular including coordination complexes? Even if it's not interactive (thus, not a dashboard), I'd need to be able to look for complexes of certain metal ions and certain kinds of ligands and check out their normal vibrational modes.

In the previous question some databases where mentioned, so, in particular, is there anything for this purpose beyond the Computational Chemistry Comparison and Benchmark DataBase? Also, would the Molecule Explorer within Materials Project any good for this purpose?

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    $\begingroup$ I'd look first at the tmQM dataset and the revised set by folks at Carnegie Mellon. Those offer geometries, but GFN2 calculations on the molecules shouldn't take too long. $\endgroup$
    – Geoff Hutchison
    Commented Oct 24, 2023 at 2:50

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So far, the best I have found is ioChem-BD - The Computational Chemistry Results Repository. It lets one search by text (e.g. "Schiff", to locate complexes based on Schiff ligands), it includes at least some calculations on coordination complexes and, by clicking on "view data", among the calculated data it does show the normal vibrational modes, not just the spectra but complete with a JMol visualization of the individual vibrations.

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    $\begingroup$ This can go in your question or you could make the answer a Community Wiki by clicking "edit" and clicking the Community Wiki box. $\endgroup$
    – Nike Dattani - No Free Time
    Commented Oct 19, 2023 at 15:40

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