Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/daug-cc-pVDZ
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.253 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.101 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.486 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.266 | 1 | 2 |
HNO | Nitrosyl hydride | 1.211 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.101 | 2 | 3 |
NH2OH+ | Hydroxylamine cation | 1.291 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.404 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.486 | 1 | 2 |
N2O | Nitrous oxide | 1.192 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.191 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.139 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.139 | 2 | 3 |
C2H2N2O | Furazan | 1.367 | 1 | 2 |
1.367 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.387 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.191 | 1 | 3 |
1.191 | 1 | 4 | ||
1.191 | 2 | 5 | ||
1.191 | 2 | 6 |