The Vibrations of V2O4: Matrix Isolation and Quantum Chemical Calculations

V2O4 was generated in solid Ne and characterized by infrared spectroscopy and additionally by multireference configuration interaction and density functional calculations. Four vibrational transitions at 1003, 731.7, 640.9, and 309.1 cm-1 (16O2) were observed and, based on the calculations, assigned to bu, au, bu, and bu modes, respectively, of the C2h symmetric structure. The calculated bond distances are in good agreement with the results of previous calculations.