This dataset accompanies the journal article “Simulated Raman libraries of gaseous CO, H₂, N₂, O₂, CO₂, and H₂O for high-temperature diagnostics”. It provides simulated Raman line lists for key isotopologues relevant to reactive flow applications: ¹²C¹⁶O, ¹³C¹⁶O, H₂, HD, D₂, ¹⁴N₂, ¹⁴N¹⁵N, ¹⁶O₂, ¹⁶O¹⁸O, ¹²C¹⁶O₂, ¹³C¹⁶O₂, ¹⁶O¹²C¹⁷O, ¹⁶O¹²C¹⁸O, H₂¹⁶O, HD¹⁶O, and D₂¹⁶O. Additionally, line lists for mixtures reflecting natural isotopic abundances are included. All data are provided as zipped .csv files in 1 K increments from 250 K to 2500 K. Each file contains transition wavenumbers, associated photon counts in both [XX] and [XY] polarization configurations, and other relevant quantum numbers where applicable.