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 BLYP/CEP-31G
Calculated values were scaled by 0.9945.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 3 Πu 667 541 -126 1.233
SO2 Sulfur dioxide 1 A1 1151 804 -348 1.433
SO2 Sulfur dioxide 2 A1 518 342 -175 1.512
SO2 Sulfur dioxide 3 B2 1362 866 -495 1.572
NH3 Ammonia 2 torsion A1 950 421 -529 2.256
Cl2 Chlorine diatomic 1 Σg 554 441 -113 1.257
IBr Iodine monobromide 1 Σ 267 220 -47 1.215
ICl Iodine monochloride 1 Σ 381 312 -69 1.221
BF Boron monofluoride 1 Σ 1379 1132 -247 1.218