If you know the bond lengths of few such compounds, you can derive a very accurate linear correlation between the bond length and the frequency. So while you can't directly predict bond lengths from IR alone, you can likely develop a correlation between a particular IR frequency and bond length for a series of related compounds. Bond formation could be something like 1-P $_ {break}$.

Understanding the Context

You could also run quantum calculations for all possible pairs (or higher order clusters) of atoms or hit the literature to look up experimental bond strengths for greater accuracy. The real bond length could be obtained by doing a CBS extrapolation using FCI-level calculations with aug-cc-pCV8Z and aug-cc-pCV9Z, then adding corrections for relativity, QED, Born-Oppenheimer breakdown, finite nuclear size effects, etc.) and perhaps calculating a full potential energy curve and solving the rovibrational Schroedinger equation ... What is the bond length of O2--? - Matter Modeling Stack Exchange I disagree with the statement by Tyberius that: "Bond order isn't terribly useful to a computationalist directly; however, it can be invaluable for translating Quantum Mechanical results into a framework thats readily understood by experimentalists.".

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Key Insights

Bond order quantifies the number of electrons that are shared (technically, 'dressed exchanged') between two atoms in a material. Bond order is ... reference request - Bond Order: When and how is it used today? - Matter ... An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a Hydrophosphination.

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Final Thoughts

The compounds include I need some cutoff radii to count bonds between different atoms in my system. When a .cif file is opened in Vesta, there are some default values of min and max bond lengths between two atomic speci...