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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
CCSD(T)=FULL/cc-pV(T+d)Z
Calculated values were scaled by 0.9591.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| OClO | Chlorine dioxide | 1 | A1 | 946 | 1658 | 712 | 0.570 | |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 305 | -142 | 1.466 | |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 1722 | 612 | 0.645 | |
| S3 | Sulfur trimer | 2 | A1 | 281 | 569 | 288 | 0.494 | |
| SiH3Cl | chlorosilane | 5 | E | 954 | 2194 | 1240 | 0.435 | |
| OPCl | Phosphorus oxychloride | 2 | A' | 308 | 495 | 187 | 0.622 | |
| OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.640 | |
| H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.467 | |
| SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 486 | -307 | 1.631 |