Data belonging to "Effect of molecular structure on the infrared signaturesof astronomically relevant PAHs"

The data provided here form the basis of the publication titled: "Effect of molecular structure on the infrared signaturesof astronomically relevant PAHs" Which is published in Astronomy and Astrophysics The paper can be downloaded from: https://www.aanda.org/articles/aa/pdf/2019/01/aa34130-18.pdf The data contain raw spectra, both experimental and computational, mass spectrometric data and Cartesian coordinates of the optimized stuctures molecules studied in this work.