Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CID/daug-cc-pVTZ
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.216 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.094 |
Highest value | NH2OH2+ | protonated hydroxylamine | 1.453 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.248 | 1 | 2 |
NO | Nitric oxide | 1.129 | 1 | 2 |
HNO | Nitrosyl hydride | 1.189 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.094 | 2 | 3 |
NH3OH+ | N-protonated hydroxylamine | 1.383 | 1 | 2 |
NH2OH2+ | protonated hydroxylamine | 1.453 | 1 | 2 |
N2O | Nitrous oxide | 1.173 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.169 | 1 | 3 |
FNO | Nitrosyl fluoride | 1.123 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.119 | 2 | 3 |
HCNO | fulminic acid | 1.193 | 1 | 2 |
HNO3 | Nitric acid | 1.352 | 1 | 2 |
1.190 | 1 | 3 | ||
1.175 | 1 | 4 | ||
C2H2N2O | Furazan | 1.335 | 1 | 2 |
1.335 | 1 | 3 | ||
N2O4 | Dinitrogen tetroxide | 1.165 | 1 | 3 |
1.165 | 1 | 4 | ||
1.165 | 2 | 5 | ||
1.165 | 2 | 6 |