From an astrochemical point of view ketenimine (CH₂CNH) is a complex organic molecule (COM) and therefore likely to be a building block for biologically relevant molecules. Since it has been detected in the star-forming region Sagittarius B2(N), it is of high relevance in this field. Although experimental data are available for certain bands, for some energy ranges such as above 1200 cm⁻¹ reliable data virtually do not exist. In addition, high-level ab initio calculations are neither reported for ketenimine nor for one of its deuterated isotopologues. In this paper, we provide for the first time data from accurate quantum chemical calculations and a thorough analysis of the full rovibrational spectrum. Based on high-level potential energy surfaces obtained from explicitly correlated coupled-cluster calculations including up to 4-mode coupling terms, the (ro)vibrational spectrum of ketenimine has been studied in detail by variational calculations relying on rovibrational configuration interaction (RVCI) theory. Strong Fermi resonances were found for all isotopologues. Rovibrational infrared intensities have been obtained from dipole moment surfaces determined from the distinguishable cluster approximation. A comparison of the spectra of the CH₂CNH molecule with experimental data validates our results, but also reveals new insight about the system, which shows very strong Coriolis coupling effects.

从天化学角度来看，酮亚胺（CH ₂ CNH）是一种复杂的有机分子（COM），因此可能是生物学相关分子的基础。由于已在恒星形成区射手座B2（N）中检测到它，因此在这一领域具有很高的相关性。尽管对于某些频带可获得实验数据，但对于某些能量范围（例如1200 cm ^-1以上），实际上不存在可靠数据。另外，高层从头开始既没有报道氯胺酮的计算，也没有报道其氘代同位素。在本文中，我们首次提供了精确的量子化学计算数据以及对整个旋转振动光谱的全面分析。基于从显式相关的耦合簇计算（包括多达4模耦合项）获得的高级势能面，通过依赖于振动构型相互作用（RVCI）理论的变分计算，详细研究了烯丙胺的（ro）振动谱。所有同位素都发现强费米共振。旋转振动红外强度已经从偶极矩表面获得，该偶极矩表面是由可区分的簇近似确定的。CH ₂的光谱比较具有实验数据的CNH分子验证了我们的结果，但同时也揭示了对该系统的新见解，显示出非常强的科里奥利耦合作用。