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.
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...
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.". Bond order quantifies the number of electrons that are shared (technically, 'dressed exchanged') between two atoms in a material. Bond order is ...
The last line indicates that the bond (B) between atoms 5 and 6 are scanned (S) with 20 steps of size -0.1 Angstrom. In the image you posted in the question, the bond between 5 and 6 is long, so during the scan, the bond length would have to decrease which is why the step size is negative.
Yes, all of these programs use some semiempirical rules to determine whether there is a bond between the atoms or not. Jmol and Chimera link all atoms; Vesta, Ovito and VMD appear to link none. It's all a matter of how you define a bond - which is a highly nontrivial question in general.