Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/daug-cc-pVTZ
14 | |||||||||||||||||||||||||||||||
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 | 1.55 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.248 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.121 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.486 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.245 | 1 | 2 |
NO | Nitric oxide | 1.145 | 1 | 2 |
HNO | Nitrosyl hydride | 1.198 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.121 | 2 | 3 |
NH2OH | hydroxylamine | 1.445 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.296 | 1 | 2 |
NH3OH+ | N-protonated hydroxylamine | 1.405 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.486 | 1 | 2 |
N2O | Nitrous oxide | 1.184 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.191 | 1 | 2 |
1.191 | 1 | 3 | ||
SNO | Nitrogen oxide sulfide | 1.185 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.126 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.128 | 2 | 3 |
HCNO | fulminic acid | 1.200 | 1 | 2 |
HNO3 | Nitric acid | 1.414 | 1 | 2 |
1.208 | 1 | 3 | ||
1.192 | 1 | 4 | ||
C2H3NO | Nitrosoethylene | 1.213 | 3 | 4 |
C2H2N2O | Furazan | 1.369 | 1 | 2 |
1.369 | 1 | 3 | ||
C3H3NO | Isoxazole | 1.398 | 4 | 5 |
N2O4 | Dinitrogen tetroxide | 1.185 | 1 | 3 |
1.185 | 1 | 4 | ||
1.185 | 2 | 5 | ||
1.185 | 2 | 6 |