Database of observed and calculated infrared peaks for hydrogen-related defects in natural diamond

This database contains observed (Table A1) and calculated (Tables B1-B3) infrared peak positions (absorption frequencies, cm-1) for different hydrogen-related defects observed in diamond. If known, the hydrogen-related defect type and C-H or N-H vibrational mode is included for each peak position. The majority of data was taken from the literature and the corresponding references are included for each peak position. Some new peak data was included from FTIR spectra analyzed by the authors. Additional data regarding the computation parameters for each simulated (calculated) FTIR spectra are included in the calculated database (Tables B1-B3). A more detailed description of how the database is structured can be found in the corresponding publication at https://doi.org/10.1016/j.diamond.2024.110866.