Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest

A high-level ab initio characterization and formation of diaminomethane (DAM), the simplest geminal diamine, is presented to support its spectroscopic detection and astrochemical relevance in the interstellar medium. The C2v DAM conformer is identified as the global minimum, while C1 DAM and C2 DAM represent higher-energy local minima. The proposed reaction pathways are exothermic and proceed without activation barriers. Simulated infrared spectrum reproduces accurate key spectral signatures with several vibrational modes exhibiting strong IR intensities (>80 km mol−1), particularly in the 800–3000 cm−1 range and band shapes. Dipole moments and accurate rovibrational spectroscopic parameters, including rotational constants, anharmonic vibrational frequencies, quartic and sextic distortion constants, and nuclear quadrupole coupling constants are reported to assist with high-resolution spectroscopic identification. This study provides significant theoretical benchmarks for its formation and offers guidance for future laboratory spectroscopy and molecular searches in interstellar environments.