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/LANL2DZ
Calculated values were scaled by 0.9945.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 815 -337 1.413
SO2 Sulfur dioxide 2 A1 518 353 -165 1.468
SO2 Sulfur dioxide 3 B2 1362 875 -486 1.556
NH3 Ammonia 2 torsion A1 950 426 -524 2.231
Cl2 Chlorine diatomic 1 Σg 554 442 -113 1.255
IBr Iodine monobromide 1 Σ 267 212 -55 1.260
ICl Iodine monochloride 1 Σ 381 309 -72 1.234
BF Boron monofluoride 1 Σ 1379 1124 -255 1.227