Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/daug-cc-pVTZ
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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 |
---|---|
1.247 | 0.105 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.113 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.455 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.251 | 1 | 2 |
NO | Nitric oxide | 1.137 | 1 | 2 |
HNO | Nitrosyl hydride | 1.190 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.113 | 2 | 3 |
NH2OH | hydroxylamine | 1.424 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.285 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.391 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.455 | 1 | 2 |
N2O | Nitrous oxide | 1.180 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.180 | 1 | 2 |
1.180 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.173 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.125 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.123 | 2 | 3 |
HCNO | fulminic acid | 1.197 | 1 | 2 |
HNO3 | Nitric acid | 1.380 | 1 | 2 |
1.201 | 1 | 3 | ||
1.185 | 1 | 4 | ||
C2H3NO | Nitrosoethylene | 1.199 | 3 | 4 |
C2H2N2O | Furazan | 1.349 | 1 | 2 |
1.349 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.373 | 4 | 5 |