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 CCSD/3-21G
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4F2 1,2-difluoroethane 18 Bu 295 223 -72 1.321
SO2 Sulfur dioxide 1 A1 1151 863 -288 1.334
SO2 Sulfur dioxide 2 A1 518 404 -114 1.281
SO2 Sulfur dioxide 3 B2 1362 1017 -345 1.339
H2O Water 1 A1 3657 2331 -1326 1.569
H2O Water 3 B2 3756 2504 -1252 1.500
Cl2 Chlorine diatomic 1 Σg 554 386 -168 1.436
IBr Iodine monobromide 1 Σ 267 203 -64 1.318
ICl Iodine monochloride 1 Σ 381 286 -95 1.333
NO Nitric oxide 1 Σ 1876 1402 -474 1.338