title: Infrared and Raman Spectroscopy of Methylcyanodiacetylene (CH3C5N).
abstract: A spectroscopic study combining IR absorption and Raman scattering is presented for methylcyanodiacetylene (CH3C5N). Gas-phase, cryogenic matrix-isolated, and pure solid-phase substance was analyzed. Out of 16 normal vibrational modes, 14 were directly observed. The analysis of the spectra was assisted by quantum chemical calculations of vibrational frequencies, IR absorption intensities, and Raman scattering activities at density functional theory and ab initio levels. Previous assignments of gas-phase IR absorption bands were revisited and extended.
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224, Warsaw, Poland. uszczepaniak@ichf.edu.pl, urszula.szczepaniak@u-psud.fr.|Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, F-91405, Orsay, France. uszczepaniak@ichf.edu.pl, urszula.szczepaniak@u-psud.fr.
authors.forename: Urszula
authors.initials: U
authors.lastname: Szczepaniak
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224, Warsaw, Poland.
authors.forename: Michał
authors.identifier: http://orcid.org/0000-0002-8592-5912
authors.initials: M
authors.lastname: Turowski
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224, Warsaw, Poland.
authors.forename: Thomas
authors.identifier: http://orcid.org/0000-0003-2336-4248
authors.initials: T
authors.lastname: Custer
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224, Warsaw, Poland.
authors.forename: Marcin
authors.initials: M
authors.lastname: Gronowski
authors.affiliation: Ecole Nationale Supérieure de Chimie de Rennes, UMR 6226, CNRS, 11 allée de Beaulieu, CS 50837, 35708, Rennes, Cedex 7, France.
authors.forename: Nicolas
authors.initials: N
authors.lastname: Kerisit
authors.affiliation: Ecole Nationale Supérieure de Chimie de Rennes, UMR 6226, CNRS, 11 allée de Beaulieu, CS 50837, 35708, Rennes, Cedex 7, France.
authors.forename: Yann
authors.initials: Y
authors.lastname: Trolez
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01-224, Warsaw, Poland.
authors.forename: Robert
authors.initials: R
authors.lastname: Kołos
keywords: IR spectroscopy; Raman spectroscopy; matrix isolation; methylcyanodiacetylene; vibrational spectroscopy