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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 PBEPBEultrafine/3-21G*
Calculated values were scaled by 0.9535.

Species Name mode int rot Symmetry Experiment Theory difference ratio
OH Hydroxyl radical 1 Σ 3570 3007 -563 1.187
HF Hydrogen fluoride 1 Σ 3961 3354 -608 1.181
NH3 Ammonia 2 torsion A1 950 726 -224 1.309
NO Nitric oxide 1 Σ 1876 1476 -400 1.271
Na2 Sodium diatomic 1 Σg 158 263 106 0.599