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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-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3 Methyl radical 2 torsion A2" 606 490 -116 1.236
HO2 Hydroperoxy radical 1 A' 3436 3841 405 0.895
OPCl Phosphorus oxychloride 2 A' 308 529 221 0.582
OPCl Phosphorus oxychloride 3 A' 492 332 -160 1.483
H2POH Phosphinous acid 9 A" 375 284 -91 1.320
SNO Nitrogen oxide sulfide 1 A' 1527 1933 406 0.790
SNO Nitrogen oxide sulfide 3 A' 792 524 -268 1.512