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/SDD
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 813 -338 1.416
SO2 Sulfur dioxide 2 A1 518 378 -139 1.369
SO2 Sulfur dioxide 3 B2 1362 892 -470 1.526
NH3 Ammonia 2 torsion A1 950 704 -246 1.350
H2O Water 1 A1 3657 2361 -1296 1.549
H2O Water 3 B2 3756 2493 -1263 1.506
Cl2 Chlorine diatomic 1 Σg 554 391 -164 1.419
IBr Iodine monobromide 1 Σ 267 189 -79 1.416
ICl Iodine monochloride 1 Σ 381 285 -97 1.339
BF Boron monofluoride 1 Σ 1379 1046 -333 1.318