Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/daug-cc-pVDZ
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.217 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.102 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.450 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.246 | 1 | 2 |
NO | Nitric oxide | 1.123 | 1 | 2 |
HNO | Nitrosyl hydride | 1.172 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.102 | 2 | 3 |
NH2OH | hydroxylamine | 1.399 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.273 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.369 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.450 | 1 | 2 |
N2O | Nitrous oxide | 1.176 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.161 | 1 | 2 |
1.161 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.170 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.119 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.106 | 2 | 3 |
HCNO | fulminic acid | 1.198 | 1 | 2 |
ONNO | NO dimer | 1.150 | 1 | 3 |
1.150 | 2 | 4 | ||
HNO3 | Nitric acid | 1.333 | 1 | 2 |
1.187 | 1 | 3 | ||
1.170 | 1 | 4 | ||
C2H3NO | Nitrosoethylene | 1.179 | 3 | 4 |
C2H2N2O | Furazan | 1.331 | 1 | 2 |
1.331 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.360 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.163 | 1 | 3 |
1.163 | 1 | 4 | ||
1.163 | 2 | 5 | ||
1.163 | 2 | 6 |