In recent years, there has been significant experimental research progress on substituted isocyanate molecules including substituents such as, -CN, 1 -ClSO 2 , 2 -CCH, 3,4 CH 3 , 5,6 -Ph, -CH 2 CH 2 Cl, 9 -t-Bu, and many more Isocyanic acid (HNCO) is the lowest energy isomer of the HNCO system and the simplest isocyanate, an important class of molecules for many diverse chemical contexts. HNCO is an atmospheric pollutant formed via the burning of fossil fuels, cigarette use, and other secondary sources. Many combustion processes are also related to the HNCO species and its derivatives. Isocyanate molecules are also important interstellar species that are implicated as critical intermediates for prebiotic precursors such as formamide, thyamine, and urea. One of the reasons isocyanates are so ubiquitous is their diverse and facile reactivity with many organic molecules, thus motivating further research into understanding the important features of reactions involving isocyanates.