| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| 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
CCSD/aug-cc-pVQZ
Calculated values were scaled by 0.9534.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.688 | |
| SiC2 | Silicon dicarbide | 3 | B2 | 196 | 126 | -70 | 1.555 | |
| C3 | carbon trimer | 3 | Πu | 63 | -57 | -120 | -1.119 | |
| S3 | Sulfur trimer | 2 | A1 | 281 | 598 | 317 | 0.470 | |
| SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1563 | -620 | 1.397 | |
| SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2162 | 561 | 0.740 | |
| Br3- | tribromide anion | 2 | Σu | 214 | 159 | -55 | 1.348 | |
| OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
| OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.616 | |
| H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.459 | |
| Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.826 |