Abstract
Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF 2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G * basis), showing this 1(n,π *) state to be non-planar and to lie 111 kcal mol −1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.
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