Infrared Spectra of Acetonitrile and Acetonitrile-d3

The infrared spectra of acetonitrile and acetonitrile-d3 have been studied at − 50°C for the high-temperature (β) crystalline phase and at − 65°, − 115° and − 192°C for the low-temperature (α) crystalline phase. A powder x-ray pattern obtained at liquid-nitrogen temperature indicates that the unit cell is primitive orthorhombic and that it contains eight molecules. It is shown that the consideration of all available structural data together with the site group and factor group splittings for the α crystal tends to favor D2h1 (Pmmm) and D2h9 (Pbam) as possible space groups.