A structural and vibrational study of the chromyl chlorosulfate, fluorosulfate, and nitrate compounds offers a comprehensive analysis of the structural and vibrational properties of chromyl compounds based on ab initio calculations. This specialized book discusses the synthesis and chemical relevance of these compounds, as their stereochemistry and reactivity are heavily dependent on the coordination modes of the various ligands associated with the chromyl group. The geometries of all stable structures in the gas phase are optimized using density functional theory (DFT). Furthermore, complete assignments of all observed bands in the infrared and Raman spectra are conducted by combining DFT calculations with Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. The calculations of bond orders and the topological properties of the electronic density provide deeper insights into the nature of the bonds in each structure.