Abstract
The high-resolution infrared spectrum of HCCN in the region 3323–3383 cm−1 was observed by infrared kinetic spectroscopy. The band observed is assigned as ν1 + ν5 of the quasilinear molecule HCCN with its origin at 3355.500(2) cm−1. Combining this number with the band origin of the previously investigated ν1 + ν5 − ν5 spectrum, the energy of the lowest excited state with angular momentum about the a axis, ν5, is determined to be 128.907(2) cm−1. This value is lower than the results obtained by means of relative intensity measurements on the millimeter-wave spectra (145 ± 15 cm−1) or from similar relative intensity measurements on the IR spectra (187 ± 20 cm−1). The present value of the energy of ν5 predicts a barrier to linearity of 300 cm−1 similar to 280 cm−1 obtained from the corresponding band of DCCN and comparable to 277 cm−1 from the quantum chemistry calculation by Seidl and Schaefer [J. Chem. Phys. 96, 4449–4452 (1992)].
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