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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)=FULL/cc-pCVDZ
Calculated values were scaled by 0.9688.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2NN diazomethane 6 B1 406 262 -144 1.549
CH2CCH2 allene 1 A1 3015 1043 -1972 2.890
CH2CCH2 allene 8 E 3086 1433 -1653 2.153
S3 Sulfur trimer 2 A1 281 544 263 0.517
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.609