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 CISD/CEP-31G
Calculated values were scaled by 0.9218.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 845 -306 1.362
SO2 Sulfur dioxide 2 A1 518 367 -150 1.409
SO2 Sulfur dioxide 3 B2 1362 975 -387 1.397
NH3 Ammonia 2 torsion A1 950 711 -239 1.336
Cl2 Chlorine diatomic 1 Σg 554 380 -174 1.459
IBr Iodine monobromide 1 Σ 267 193 -74 1.381
ICl Iodine monochloride 1 Σ 381 278 -103 1.369
BF Boron monofluoride 1 Σ 1379 1046 -333 1.318
Na2 Sodium diatomic 1 Σg 158 111 -47 1.423