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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 HF/aug-cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
NS Mononitrogen monosulfide 1 Σ 1204 939 -265 1.283
OPCl Phosphorus oxychloride 2 A' 308 530 222 0.581
OPCl Phosphorus oxychloride 3 A' 492 347 -145 1.417
NNS Nitrogen sulfide 1 Σ 2048 2565 518 0.798
NNS Nitrogen sulfide 2 Σ 752 613 -139 1.227