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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-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HO2 Hydroperoxy radical 1 A' 3436 4046 610 0.849
O2 Oxygen diatomic 1 Σg 1556 1958 401 0.795
HOCl hypochlorous acid 1 A' 3609 4120 510 0.876
NS Mononitrogen monosulfide 1 Σ 1204 939 -265 1.283
SiC2 Silicon dicarbide 3 B2 196 -296 -493 -0.662
HOF Hypofluorous acid 1 A' 3578 4091 513 0.874
HNO Nitrosyl hydride 1 A' 2684 3307 623 0.812
BH3PH3 borane phosphine 5 A1 572 457 -115 1.251
OPCl Phosphorus oxychloride 2 A' 308 530 222 0.582
OPCl Phosphorus oxychloride 3 A' 492 347 -145 1.418