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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 CCD/cc-pV(T+d)Z
Calculated values were scaled by 0.9522.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 2 Σ 1800 2597 797 0.693
CO+ carbon monoxide cation 1 Σ 2184 2603 419 0.839
CH3 Methyl radical 2 torsion A2" 606 475 -132 1.278
O3 Ozone 3 B2 1042 1597 555 0.652
N2O3 Dinitrogen trioxide 9 torsion A" 63 133 70 0.474
C3 carbon trimer 3 Πu 63 101 37 0.630
S3 Sulfur trimer 2 A1 281 600 319 0.469
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.623
OPCl Phosphorus oxychloride 3 A' 492 306 -186 1.606
H2POH Phosphinous acid 9 A" 375 262 -114 1.435
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.610