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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 289 89 0.693
CO+ carbon monoxide cation 1 Σ 2184 2721 537 0.803
CH2NH+ Methanimine cation 4 A' 1370 1867 497 0.734
CN Cyano radical 1 Σ 2042 2708 666 0.754
CH2Cl chloromethyl radical 4 B1 402 -115 -517 -3.489
HNC+ hydrogen isocyanide cation 2 Σ 2195 2714 519 0.809
NO Nitric oxide 1 Σ 1876 2600 724 0.722
S3 Sulfur trimer 2 A1 281 613 332 0.459
NH4 Ammonium radical 1 A1 2552 3108 556 0.821
CHFCl Chlorofluoromethyl radical 6 A 540 416 -124 1.297
SNO Nitrogen oxide sulfide 3 A' 792 520 -272 1.523
ONNO NO dimer 3 A1 135 304 170 0.442
ONNO NO dimer 4 torsion A2 117 238 121 0.492
ONNO NO dimer 6 B2 429 711 282 0.604