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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 | |
CISD/Def2TZVPP
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| 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 |
|---|---|
| 1.231 | 0.110 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO+ | nitric oxide cation | 1.051 |
| Highest value | NH2OH2+ | protonated hydroxylamine | 1.455 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO- | nitric oxide anion | 1.254 | 1 | 2 |
| NO | Nitric oxide | 1.133 | 1 | 2 |
| NO+ | nitric oxide cation | 1.051 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.191 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.099 | 2 | 3 |
| NH2OH | hydroxylamine | 1.418 | 1 | 2 |
| NH2OH+ | Hydroxylamine cation | 1.279 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.384 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.455 | 1 | 2 |
| N2O | Nitrous oxide | 1.174 | 2 | 3 |
| SNO | Nitrogen oxide sulfide | 1.170 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.124 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.121 | 2 | 3 |
| INO | Nitrosyl iodide | 1.118 | 1 | 2 |
| HCNO | fulminic acid | 1.193 | 1 | 2 |
| HNO3 | Nitric acid | 1.354 | 1 | 2 |
| 1.190 | 1 | 3 | ||
| 1.175 | 1 | 4 | ||
| CH3NO2 | Methane, nitro- | 1.197 | 2 | 6 |
| 1.197 | 2 | 7 | ||
| C2H2N2O | Furazan | 1.336 | 1 | 2 |
| 1.336 | 1 | 3 | ||
| C3H3NO | Isoxazole | 1.362 | 4 | 5 |