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

Abstract

The v8 band of CF2NH 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 ctt and anharmonicity constants xu are predicted. The theoretical results are compared with the available experimental data.

Accurate Determination of the Equilibrium and Vibrationally Averaged Structural and Molecular Properties of Difluoromethanimine (F2CNH) from ab Initio Calculations

“…This allowed in the same year the investigation of the microwave spectra with the determination of the ground-state rotational constants and molecular properties, such as the dipole moment and nuclear quadrupole coupling constants. 2,3 Subsequently, in 1992 Bu ¨rger et al 4 recorded the highresolution FTIR spectra of F 2 CNH in the mid-infrared region. This experimental investigation was accompanied by ab initio calculation of the harmonic and anharmonic force field.…”

First Gas Phase Infrared Spectroscopy of F2BOH: High-Resolution Study of the ν8 and ν9 Bands

“…(4) for an up-to-date compilation of relevant work. F 2 BOH is a planar asymmetric rotor which in spite of a significantly different electronic structure is isovalent with CF 2 NH (7,8) and, most importantly, with nitric acid, HONO 2 ; see Ref. (9) for a review of some of the spectroscopic properties of HONO 2 .…”

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“…In its equilibrium structure, BF 2 OH is a plane symmetric‐top rotor2, 4. It is isovalent with difluoromethanimine, CF 2 NH5, and nitric acid, HONO 2 6, despite the significant difference among their electronic structures. As in HONO 2 , the hydrogen atom experiences large amplitude motions.…”