Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/daug-cc-pVDZ
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
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 |
---|---|
1.219 | 0.090 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNO+ | Nitrosyl hydride cation | 1.122 |
Highest value | NH2OH | hydroxylamine | 1.425 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO- | nitric oxide anion | 1.245 | 1 | 2 |
NO | Nitric oxide | 1.147 | 1 | 2 |
HNO | Nitrosyl hydride | 1.196 | 2 | 3 |
HNO+ | Nitrosyl hydride cation | 1.122 | 2 | 3 |
NH2OH | hydroxylamine | 1.425 | 1 | 2 |
N2O | Nitrous oxide | 1.182 | 2 | 3 |
NO2 | Nitrogen dioxide | 1.188 | 1 | 2 |
1.188 | 1 | 3 | ||
FNO | Nitrosyl fluoride | 1.131 | 2 | 3 |
ClNO | Nitrosyl chloride | 1.132 | 2 | 3 |
HCNO | fulminic acid | 1.197 | 1 | 2 |
C2H3NO | Nitrosoethylene | 1.210 | 3 | 4 |
C2H2N2O | Furazan | 1.352 | 1 | 2 |
1.352 | 1 | 3 |