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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 B3LYP/cc-pCVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HClO4 perchloric acid 12 A" 191 151 -40 1.269
S3 Sulfur trimer 2 A1 281 581 300 0.484
SNO Nitrogen oxide sulfide 3 A' 792 507 -285 1.563