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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CN Cyano radical 1 Σ 2042 2450 408 0.834
CH3 Methyl radical 2 torsion A2" 606 491 -116 1.236
CH2Cl chloromethyl radical 4 B1 402 18 -384 22.267
NO Nitric oxide 1 Σ 1876 2402 526 0.781
NS Mononitrogen monosulfide 1 Σ 1204 1630 425 0.739
OPCl Phosphorus oxychloride 2 A' 308 529 221 0.582
OPCl Phosphorus oxychloride 3 A' 492 332 -160 1.484
SNO Nitrogen oxide sulfide 1 A' 1527 1945 418 0.785
SNO Nitrogen oxide sulfide 3 A' 792 525 -267 1.508