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/CEP-121G
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 431 -181 1.421
SO2 Sulfur dioxide 1 A1 1151 881 -271 1.307
SO2 Sulfur dioxide 2 A1 518 381 -137 1.359
Cl2 Chlorine diatomic 1 Σg 554 398 -157 1.394
IBr Iodine monobromide 1 Σ 267 197 -70 1.356
ICl Iodine monochloride 1 Σ 381 293 -88 1.302
NO Nitric oxide 1 Σ 1876 3090 1214 0.607
BF Boron monofluoride 1 Σ 1379 1043 -336 1.322