High-Level Rovibrational Calculations on Ketenimine

From an astrochemical point of view ketenimine (CH 2 CNH) is a complex organic molecule (COM) and therefore likely to be building block for biologically relevant molecules. Since it has been detected in the star-forming region Sagittarius B2(N), high relevance this field. Although experimental data are available certain bands, some energy ranges such as above 1200 cm ?1 reliable virtually do not exist. In addition, high-level ab initio calculations neither reported nor one its deuterated isotopologues. paper, we provide first time from accurate quantum chemical thorough analysis full rovibrational spectrum. Based on potential surfaces obtained explicitly correlated coupled-cluster including up 4-mode coupling terms, (ro)vibrational spectrum studied detail by variational relying configuration interaction (RVCI) theory. Strong Fermi resonances were found all Rovibrational infrared intensities have dipole moment determined distinguishable cluster approximation. A comparison spectra CH CNH with validates our results, but also reveals new insight about system, which shows very strong Coriolis effects.