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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(T)/cc-pCVDZ
Calculated values were scaled by 0.9709.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2NN diazomethane 6 B1 406 252 -154 1.611
CH2CCH2 allene 1 A1 3015 1043 -1972 2.889
CH2CCH2 allene 8 E 3086 1435 -1651 2.150
HClO4 perchloric acid 12 A" 191 147 -44 1.300
S3 Sulfur trimer 2 A1 281 542 261 0.519
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.604
ONNO NO dimer 2 A1 239 1851 1612 0.129
ONNO NO dimer 3 A1 135 268 133 0.502