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 QCISD/LANL2DZ
Calculated values were scaled by 0.9537.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 739 -413 1.558
SO2 Sulfur dioxide 2 A1 518 344 -173 1.503
SO2 Sulfur dioxide 3 B2 1362 496 -866 2.744
NH3 Ammonia 2 torsion A1 950 707 -243 1.344
H2O Water 1 A1 3657 2385 -1272 1.533
H2O Water 3 B2 3756 2520 -1236 1.491
Cl2 Chlorine diatomic 1 Σg 554 381 -174 1.456
IBr Iodine monobromide 1 Σ 267 189 -78 1.413
ICl Iodine monochloride 1 Σ 381 281 -100 1.358
BF Boron monofluoride 1 Σ 1379 1044 -335 1.321