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 CID/LANL2DZ
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 2 A1 518 392 -125 1.319
NH3 Ammonia 2 torsion A1 950 675 -275 1.408
Cl2 Chlorine diatomic 1 Σg 554 389 -165 1.425
IBr Iodine monobromide 1 Σ 267 190 -77 1.402
ICl Iodine monochloride 1 Σ 381 286 -96 1.335
NO Nitric oxide 1 Σ 1876 3291 1415 0.570
BF Boron monofluoride 1 Σ 1379 1054 -325 1.309