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 CCD/LANL2DZ
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 889 -262 1.294
SO2 Sulfur dioxide 2 A1 518 388 -130 1.334
NH3 Ammonia 2 torsion A1 950 699 -251 1.359
H2O Water 1 A1 3657 2380 -1277 1.537
H2O Water 3 B2 3756 2508 -1248 1.497
Cl2 Chlorine diatomic 1 Σg 554 385 -169 1.440
IBr Iodine monobromide 1 Σ 267 191 -76 1.399
ICl Iodine monochloride 1 Σ 381 286 -95 1.332
NO Nitric oxide 1 Σ 1876 3502 1626 0.536
BF Boron monofluoride 1 Σ 1379 1057 -321 1.304