Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-311+G(3df,2p)
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 |
---|---|
1.275 | 0.126 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.086 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.481 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.141 | 1 | 2 |
NO+ | nitric oxide cation | 1.086 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.102 | 2 | 3 |
NH2OH | hydroxylamine | 1.445 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.291 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.401 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.481 | 1 | 2 |
N2O | Nitrous oxide | 1.192 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.219 | 1 | 3 |
CH3NO2 | Methane, nitro- | 1.234 | 2 | 6 |
1.234 | 2 | 7 | ||
C2H2N2O | Furazan | 1.377 | 1 | 2 |
1.377 | 1 | 3 |