High-resolution infrared study of vinyl acetylene: The ν13 (214 cm-1) and ν18 (304 cm-1) fundamentals

The high resolution vibrational spectrum of vinyl acetylene (C2H3CCH) has been investigated in the far infrared region from 180 to 360 cm(-1) using the Bruker IFS 120 HR spectrometer at Justus-Liebig-Universitat, GieEen, Germany. The two energetically lowest vibrational fundamentals nu(13) and nu(18) at 214 cm(-1) and 304 cm(-1), respectively, were measured at a resolution of 0.0016 cm(-1). In addition to the fundamental modes, several hot bands originating from either nu(13) or nu(18) were observed and analyzed. The spectroscopic analysis was supported by high-level quantum-chemical coupled-cluster calculations and also made use of the Automated Spectral Line Assignment Procedure, ASAP, outlined earlier (MartinDrumel et al., 2015). In addition to the infrared study, so far unpublished millimeter-wave vibrational satellites that were measured in the course of an earlier study of the pure rotational spectrum of vinyl acetylene in its ground vibrational state (Thorwirth and Lichau, 2003) were added to the data set and are reported here for the first time. (C) 2021 Elsevier Inc. All rights reserved.

Automated summary

In this study, the high resolution vibrational spectrum of vinyl acetylene was investigated using the Bruker IFS 120 HR spectrometer, revealing the energetically lowest vibrational fundamentals and hot bands. The spectroscopic analysis was supported by high-level quantum-chemical coupled-cluster calculations and previously outlined spectral line assignment procedure. Additionally, unpublished millimeter-wave vibrational satellites were added to the data set for the first time.