Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/daug-cc-pVDZ
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 | 1.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.268 | 0.130 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.143 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.515 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.170 | 1 | 2 |
HNO | Nitrosyl hydride | 1.225 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.143 | 2 | 3 |
NH2OH | hydroxylamine | 1.462 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.310 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.417 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.515 | 1 | 2 |
N2O | Nitrous oxide | 1.203 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.203 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.147 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.152 | 2 | 3 |