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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 ROHF/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO+ carbon monoxide cation 1 Σ 2184 2616 432 0.835
CN Cyano radical 1 Σ 2042 2453 410 0.833
CH3 Methyl radical 2 torsion A2" 606 175 -431 3.462
CH2Cl chloromethyl radical 4 B1 402 -500 -902 -0.804
O2 Oxygen diatomic 1 Σg 1556 2003 446 0.777
BH3CO Borane carbonyl 4 A1 691 556 -135 1.244
OPCl Phosphorus oxychloride 2 A' 308 532 224 0.579
OPCl Phosphorus oxychloride 3 A' 492 348 -144 1.415
SNO Nitrogen oxide sulfide 3 A' 792 521 -271 1.521
NSO sulfinyl amidogen 3 A' 300 500 200 0.601