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 MP4/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CaO Calcium monoxide 1 Σ 723 1726 1003 0.419
CN Cyano radical 1 Σ 2042 2723 680 0.750
CH3 Methyl radical 2 torsion A2" 606 493 -113 1.229
CH2Cl chloromethyl radical 4 B1 402 125 -277 3.214
NO Nitric oxide 1 Σ 1876 3399 1523 0.552
SiP Silicon monophosphide 1 Σ 611 901 290 0.678
OPCl Phosphorus oxychloride 2 A' 308 497 189 0.620
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.644
SNO Nitrogen oxide sulfide 3 A' 792 531 -262 1.493