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 PBEPBEultrafine/STO-3G
Calculated values were scaled by 0.9136.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 3 Πu 667 435 -232 1.534
H2 Hydrogen diatomic 1 Σg 4161 4566 404 0.911
SO2 Sulfur dioxide 1 A1 1151 875 -276 1.316
SO2 Sulfur dioxide 2 A1 518 358 -160 1.447
SO2 Sulfur dioxide 3 B2 1362 909 -453 1.498
AlF3 Aluminum trifluoride 2 A2" 297 196 -101 1.515
AlF3 Aluminum trifluoride 4 E' 263 196 -67 1.345
NI3 Nitrogen triiodide 1 A1 279 407 128 0.685
Na2 Sodium diatomic 1 Σg 158 427 269 0.369