return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO+ carbon monoxide cation 1 Σ 2184 2732 548 0.799
CN Cyano radical 1 Σ 2042 2698 656 0.757
CH3 Methyl radical 2 torsion A2" 606 499 -108 1.216
CH2Cl chloromethyl radical 4 B1 402 139 -263 2.898
NO Nitric oxide 1 Σ 1876 -842 -2718 -2.229
SiP Silicon monophosphide 1 Σ 611 888 277 0.688
S3 Sulfur trimer 2 A1 281 629 348 0.447
OPCl Phosphorus oxychloride 2 A' 308 519 211 0.594
OPCl Phosphorus oxychloride 3 A' 492 321 -171 1.530
SNO Nitrogen oxide sulfide 3 A' 792 518 -274 1.530