High Resolution FTIR Study of the ν₈ Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF₂NH

Abstract

Abstract The ν 8 band of CF 2 NH near 830 cm -1 has been measured with a resolution of 0.003 cm -1 and rotationally analyzed. The band is unperturbed, and its rovibrational parameters are given up to fourth order. Theoretical harmonic and anharmonic force constants have been calculated at the 6-31 G ** SCF level, and all vibration-rotation interaction constants α i and anharmonicity constants x ij are predicted. The theoretical results are compared with the available experimental data