Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/Def2TZVPP
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.215 | 0.125 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NO+ | nitric oxide cation | 1.066 |
Highest value | NH2OH | hydroxylamine | 1.447 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NO | Nitric oxide | 1.159 | 1 | 2 |
NO+ | nitric oxide cation | 1.066 | 1 | 2 |
HNO+ | Nitrosyl hydride cation | 1.133 | 2 | 3 |
NH2OH | hydroxylamine | 1.447 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 1.299 | 1 | 2 |
N2O | Nitrous oxide | 1.187 | 2 | 3 |