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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 | |
QCISD/daug-cc-pVDZ
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| 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.259 | 0.106 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HNO+ | Nitrosyl hydride cation | 1.140 |
| Highest value | NH2OH2+ | protonated hydroxylamine | 1.501 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO | Nitric oxide | 1.168 | 1 | 2 |
| HNO | Nitrosyl hydride | 1.217 | 2 | 3 |
| HNO+ | Nitrosyl hydride cation | 1.140 | 2 | 3 |
| NH2OH+ | Hydroxylamine cation | 1.307 | 1 | 2 |
| NH3OH+ | N-protonated hydroxylamine | 1.409 | 1 | 2 |
| NH2OH2+ | protonated hydroxylamine | 1.501 | 1 | 2 |
| N2O | Nitrous oxide | 1.202 | 2 | 3 |
| SNO | Nitrogen oxide sulfide | 1.192 | 1 | 3 |
| FNO | Nitrosyl fluoride | 1.144 | 2 | 3 |
| ClNO | Nitrosyl chloride | 1.148 | 2 | 3 |
| HCNO | fulminic acid | 1.221 | 1 | 2 |
| HNO3 | Nitric acid | 1.403 | 1 | 2 |
| 1.218 | 1 | 3 | ||
| 1.202 | 1 | 4 | ||
| C2H2N2O | Furazan | 1.381 | 1 | 2 |
| 1.381 | 1 | 3 | ||
| C3H3NO | Isoxazole | 1.405 | 4 | 5 |
| N2O4 | Dinitrogen tetroxide | 1.198 | 1 | 3 |
| 1.198 | 1 | 4 | ||
| 1.198 | 2 | 5 | ||
| 1.198 | 2 | 6 |