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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/aug-cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NS Mononitrogen monosulfide 1 Σ 1204 1654 450 0.728
SiC2 Silicon dicarbide 3 B2 196 -71 -268 -2.748
OPCl Phosphorus oxychloride 2 A' 308 515 207 0.598
OPCl Phosphorus oxychloride 3 A' 492 320 -172 1.540