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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 CCD/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 1615 411 0.746
SiC2 Silicon dicarbide 3 B2 196 -79 -276 -2.477
OPCl Phosphorus oxychloride 2 A' 308 514 206 0.599
OPCl Phosphorus oxychloride 3 A' 492 319 -173 1.544