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 |
PBEPBE/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.06 | 1.08 | 1.10 | 1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.202 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.069 |
Highest value | N2O- | Nitrous oxide anion | 1.300 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.157 | 1 | 2 |
NO+ | nitric oxide cation | 1.069 | 1 | 2 |
N2O- | Nitrous oxide anion | 1.300 | 2 | 3 |
NO2- | Nitrogen dioxide anion | 1.267 | 1 | 2 |
1.267 | 1 | 3 | ||
NO2+ | Nitrogen dioxide cation | 1.129 | 1 | 2 |
1.129 | 1 | 3 | ||
NO3+ | nitrogen trioxide cation | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
1.234 | 1 | 4 |