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

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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=FULL/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 848 -303 1.358
SO2 Sulfur dioxide 2 A1 518 385 -133 1.344
SO2 Sulfur dioxide 3 B2 1362 911 -451 1.495
NH3 Ammonia 2 torsion A1 950 741 -209 1.282
H2O Water 1 A1 3657 2503 -1154 1.461
H2O Water 3 B2 3756 2644 -1112 1.421
Cl2 Chlorine diatomic 1 Σg 554 399 -155 1.388
BF Boron monofluoride 1 Σ 1379 1112 -267 1.240