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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 CCSD/aug-cc-pV(T+d)Z
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
OClO Chlorine dioxide 1 A1 946 2314 1368 0.409
OClO Chlorine dioxide 2 A1 448 -686 -1133 -0.653
OClO Chlorine dioxide 3 B2 1110 2815 1705 0.394
OPCl Phosphorus oxychloride 2 A' 308 512 204 0.601
OPCl Phosphorus oxychloride 3 A' 492 316 -176 1.555