| |
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 | |
CCD/daug-cc-pVTZ
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||
| 1.05 | 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 |
|---|---|
| 1.241 | 0.122 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HNO+ | Nitrosyl hydride cation | 1.096 |
| Highest value | NH2OH2+ | protonated hydroxylamine | 1.467 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO- | nitric oxide anion | 1.254 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.200 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.096 | 2 | 3 |
| NH3OH+ | N-protonated hydroxylamine | 1.395 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.467 | 1 | 2 |
| N2O | Nitrous oxide | 1.181 | 2 | 3 |
| SNO | Nitrogen oxide sulfide | 1.181 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.131 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.130 | 2 | 3 |
| C3H3NO | Isoxazole | 1.376 | 4 | 5 |