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=FULL/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CaO Calcium monoxide 1 Σ 723 1804 1082 0.400
CN Cyano radical 1 Σ 2042 2729 687 0.748
CH3 Methyl radical 2 torsion A2" 606 500 -106 1.212
CH2Cl chloromethyl radical 4 B1 402 187 -215 2.152
NO Nitric oxide 1 Σ 1876 3355 1479 0.559
SiP Silicon monophosphide 1 Σ 611 936 325 0.653
SiH3Cl chlorosilane 5 E 954 2298 1344 0.415
OPCl Phosphorus oxychloride 2 A' 308 498 190 0.618
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.640
SNO Nitrogen oxide sulfide 3 A' 792 529 -264 1.498