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
BLYP/cc-pCVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HClO4 | perchloric acid | 6 | A' | 569 | 458 | -111 | 1.241 | |
HClO4 | perchloric acid | 7 | A' | 548 | 429 | -119 | 1.278 | |
HClO4 | perchloric acid | 8 | A' | 405 | 317 | -88 | 1.278 | |
HClO4 | perchloric acid | 10 | A" | 576 | 460 | -116 | 1.253 | |
HClO4 | perchloric acid | 11 | A" | 408 | 321 | -87 | 1.269 | |
HClO4 | perchloric acid | 12 | A" | 191 | 129 | -62 | 1.481 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 368 | -80 | 1.218 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 893 | -217 | 1.243 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.610 |