| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
LSDA/cc-pVQZ
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||||||
| 1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.195 | 0.060 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NO2+ | Nitrogen dioxide cation | 1.118 |
| Highest value | N2O- | Nitrous oxide anion | 1.284 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NO | Nitric oxide | 1.145 | 1 | 2 |
| HNO+ | Nitrosyl hydride cation | 1.121 | 2 | 3 |
| N2O- | Nitrous oxide anion | 1.284 | 2 | 3 |
| NO2- | Nitrogen dioxide anion | 1.253 | 1 | 2 |
| 1.253 | 1 | 3 | ||
| NO2+ | Nitrogen dioxide cation | 1.118 | 1 | 2 |
| 1.118 | 1 | 3 | ||
| NO3+ | nitrogen trioxide cation | 1.218 | 1 | 2 |
| 1.218 | 1 | 3 | ||
| 1.218 | 1 | 4 |