Semi-empirical and ab initio studies on the structure and spcetra of C60NH are reported. The Cs(5/6) isomer with annulene structure is more stable than that of Cs(6/6) isomer. The reaction coordinates for the opening and closing of the transannular bond in the 6/6-closed and 5/6-open isomers have been calculated. There is a shallow minimum corresponding to a 6/6-open structure. The H atom of 6/6 isomer can be fast inverted between two mirror isomers so its NMR spectra show C2v symmetry. The vibrational analysis indicates that the optimized geometry is surely the minimum energy point in the potential surface. The IR spectra of C60NH are obtained by calculation.

Key words: INFRARED SPECTROPHOTOMETRY, NMR SPECTROMETRY, ISOMER, AB INITIO CALCULATION, TRANSITION STATE THEORY, FULLERENES