Structures, rate constants and spectroscopic information for the article: Laboratory spectroscopy, theoretical characterization, and astronomical search for syn-propenethial (CH2CHCHS)

Repository structure and data format The theoretical structures and associated metadata are provided in a compressed NumPy archive (.npz). Cartesian coordinates are reported in ångström (Å). The dataset can be loaded in Python as follows: import numpy as np data = np.load("ch2chchs.npz", allow_pickle=True) data["R"] # Cartesian coordinates of nuclei (Å) data["N"] # Number of atoms in each structure data["Z"] # Nuclear charges data["name"] # Structure names data["level_of_theory"] # Electronic-structure level of theory data["software_used"] # Software and interface used data["curator"] # Dataset curator and contact information data["doi"] # Dataset DOI data["date_of_creation"] # Date of creation The archive contains 12 molecular structures corresponding to stationary points and related species involved in the reaction mechanism Additional files The repository also includes a txt directory containing the calculated rate constants for the isomerization reactions. These plain-text files are self-explanatory and provide the kinetic data associated with the structures in the archive. Line lists used in the spectroscopic analysis are provided as files with the extension .lin EDIT 1 (2026-08-02) Added fits to the experimental value along with the line list catalogue (please note that the latter was also included in the last version) along with Metadata for them (ReadMe.txt file)