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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 MP3=FULL/daug-cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3O2 Carbon suboxide 7 Πu 61 -94 -155 -0.647
CO+ carbon monoxide cation 1 Σ 2184 2738 554 0.798
CN Cyano radical 1 Σ 2042 2736 693 0.747
CH2Cl chloromethyl radical 4 B1 402 134 -268 2.998
HNC+ hydrogen isocyanide cation 2 Σ 2195 2730 534 0.804
NO Nitric oxide 1 Σ 1876 2506 630 0.749
S3 Sulfur trimer 2 A1 281 622 341 0.452
SiH2D2 silane-d2 6 B1 2183 1652 -531 1.321
SiH2D2 silane-d2 8 B2 1601 2285 684 0.701
NH4 Ammonium radical 1 A1 2552 3148 596 0.811
CHFCl Chlorofluoromethyl radical 6 A 540 420 -120 1.286
SNO Nitrogen oxide sulfide 1 A' 1527 1958 431 0.780
SNO Nitrogen oxide sulfide 3 A' 792 519 -273 1.527
ONNO NO dimer 3 A1 135 312 178 0.431
ONNO NO dimer 4 torsion A2 117 241 124 0.484
ONNO NO dimer 6 B2 429 720 291 0.596