Equilibrium geometries, internal rotation potentials, and spectroscopic constants in hydroxylamine, O-fluorohydroxylamine, N-fluorohydroxylamine, and N-fluoro-O-fluorohydroxylamine

Optimized geometries, harmonic force fields, vibrational frequencies and intensities, and molecular constants have been determined at the MP2 level with a 6-311G ** basis set for the molecules NH 2 OH, NH 2 OF, NHFOH, and NHFOF. Vibrational frequencies for several isotopically substituted species were also determined to assist in the frequency assignments. The internal rotation potentials about the N-O bond have been determined for each of the molecules