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 CCSD=FULL/CEP-121G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 308 -304 1.988
C3H5 Allyl radical 11 B1 802 642 -160 1.250
SO2 Sulfur dioxide 1 A1 1151 832 -319 1.384
SO2 Sulfur dioxide 2 A1 518 372 -146 1.392
SO2 Sulfur dioxide 3 B2 1362 895 -467 1.521
H2O Water 1 A1 3657 2471 -1186 1.480
H2O Water 3 B2 3756 2601 -1155 1.444
Cl2 Chlorine diatomic 1 Σg 554 404 -151 1.373
BF Boron monofluoride 1 Σ 1379 1096 -283 1.258