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/CEP-121G
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 290 -322 2.108
C3H5 Allyl radical 11 B1 802 605 -197 1.325
SO2 Sulfur dioxide 1 A1 1151 785 -367 1.467
SO2 Sulfur dioxide 2 A1 518 351 -167 1.476
SO2 Sulfur dioxide 3 B2 1362 844 -518 1.613
H2O Water 1 A1 3657 2330 -1327 1.569
H2O Water 3 B2 3756 2453 -1303 1.531
Cl2 Chlorine diatomic 1 Σg 554 381 -174 1.456
IBr Iodine monobromide 1 Σ 267 193 -74 1.381
ICl Iodine monochloride 1 Σ 381 285 -96 1.336
BF Boron monofluoride 1 Σ 1379 1034 -345 1.334