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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP3/cc-pV(D+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NS Mononitrogen monosulfide 1 Σ 1204 1677 473 0.718
PO Phosphorus monoxide 1 Σ 1220 1698 478 0.719
OPCl Phosphorus oxychloride 2 A' 308 512 204 0.601
OPCl Phosphorus oxychloride 3 A' 492 319 -173 1.541
SNO Nitrogen oxide sulfide 1 A' 1527 1936 408 0.789
SNO Nitrogen oxide sulfide 3 A' 792 525 -268 1.510