Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 |