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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
B2PLYP/daug-cc-pVTZ
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| 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.268 | 0.111 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HNO+ | Nitrosyl hydride cation | 1.129 |
| Highest value | NH2OH2+ | protonated hydroxylamine | 1.483 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO- | nitric oxide anion | 1.264 | 1 | 2 |
| NO | Nitric oxide | 1.153 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.208 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.129 | 2 | 3 |
| NH2OH | hydroxylamine | 1.445 | 1 | 2 |
| NH2OH+ | Hydroxylamine cation | 1.297 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.404 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.483 | 1 | 2 |
| NO2 | Nitrogen dioxide | 1.199 | 1 | 2 |
| 1.199 | 1 | 3 | ||
| SNO | Nitrogen oxide sulfide | 1.188 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.130 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.134 | 2 | 3 |
| HCNO | fulminic acid | 1.203 | 1 | 2 |
| HNO3 | Nitric acid | 1.413 | 1 | 2 |
| 1.212 | 1 | 3 | ||
| 1.197 | 1 | 4 | ||
| C2H3NO | Nitrosoethylene | 1.222 | 3 | 4 |
| C2H2N2O | Furazan | 1.372 | 1 | 2 |
| 1.372 | 1 | 3 | ||
| C3H3NO | Isoxazole | 1.399 | 4 | 5 |