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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
ROHF/6-311+G(3df,2p)
Calculated values were scaled by 0.9085.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -49 | -499 | -9.132 | |
| H2CC- | vinylidene anion | 5 | B2 | 2606 | 4477 | 1871 | 0.582 | |
| CNN | Diazocarbene | 3 | Π | 396 | 293 | -103 | 1.350 | |
| CH2Cl | chloromethyl radical | 4 | B1 | 402 | -453 | -855 | -0.888 | |
| HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2466 | 616 | 0.750 | |
| NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 704 | -328 | 1.466 | |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1132 | 485 | 0.572 | |
| NF3 | Nitrogen trifluoride | 3 | E | 907 | 542 | -365 | 1.674 | |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 1101 | 609 | 0.447 | |
| AsSe | Arsenic monoselenide | 1 | Σ | 280 | 406 | 126 | 0.690 | |
| GaO | Gallium monoxide | 1 | Σ | 755 | 550 | -205 | 1.372 | |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 1168 | -381 | 1.326 | |
| N3 | azide radical | 3 | Πu | 457 | 669 | 212 | 0.683 | |
| NH4 | Ammonium radical | 1 | A1 | 2552 | 3103 | 551 | 0.822 | |
| BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 551 | -289 | 1.524 | |
| CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 399 | -141 | 1.354 | |
| SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 476 | -1051 | 3.205 | |
| BrOO | Bromine dioxide | 1 | A' | 1487 | 1101 | -386 | 1.350 | |
| NSO | sulfinyl amidogen | 3 | A' | 300 | 453 | 153 | 0.662 |