Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
B3LYPultrafine/STO-3G
Calculated values were scaled by 0.8924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CO2 | Carbon dioxide | 3 | Πu | 667 | 435 | -232 | 1.534 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 364 | -153 | 1.421 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 934 | -428 | 1.458 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 210 | -87 | 1.416 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 399 | 120 | 0.699 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 523 | 169 | 0.677 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 424 | 266 | 0.372 |