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First high-resolution infrared spectra of 2–13C-propane: Analyses of the ν26 (B2) c-type and ν9 (A1) b-type bands

Research output: Contribution to journalArticle

  • Stephen J. Daunt
  • Robert Grzywacz
  • Colin M. Western
  • Walter J. Lafferty
  • Jean-Marie Flaud
  • Brant E. Billinghurst
  • Richard Hutchings
Original languageEnglish
Article number127851
Number of pages10
JournalJournal of Molecular Structure
Early online date19 Feb 2020
DateAccepted/In press - 4 Feb 2020
DateE-pub ahead of print (current) - 19 Feb 2020
DatePublished - 5 Jun 2020


This paper presents the first high resolution (Δν = 0.00096 cm−1) IR investigation of 2–13C-propane. Spectra of the ν9(A1) CCC skeletal bending mode near 336.767 cm−1 (a b-type band) and the ν26(B2) methylene (CH2) rocking mode near 746.614 cm−1 (a c-type band) were recorded at the Canadian Light Source (CLS) synchrotron. The spectra were assigned both traditionally and with the aid of the pgopher program. As only limited microwave data are available for this molecule the present data was used to determine a new set of ground state constants that included centrifugal distortion terms. Upper state constants for both bands have been determined that provide a good simulation of the spectra. The analysis also included the strong a-type Coriolis resonance between the ν26 and 2ν9 states that causes strong perturbation-allowed transitions to appear in the spectrum. Lines of the 2ν9-ν9 hot band were also assigned and included in our analysis of the bending region. This data will be useful in identifying isotopic propane lines in Titan and other astrophysical objects.

    Research areas

  • High resolution IR, Propane isotopologues, Vibration-rotaional spectra, Ground state rotational constants, CLS synchrotron spectra, PGOPHER, Vibration-rotation resonances

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  • AcceptedManuscript

    Rights statement: This is the author accepted manuscript (AAM). The final published version (version of record) is available online via Elsevier at Please refer to any applicable terms of use of the publisher.

    Accepted author manuscript, 2.86 MB, PDF document

    Licence: CC BY-NC-ND


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