Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pCVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.94 | 0.94 | 0.94 | 0.94 | 0.94 | 0.95 | 0.95 | 0.95 | 0.95 | 0.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.945 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HOCl | hypochlorous acid | 0.943 |
Highest value | HO2 | Hydroperoxy radical | 0.947 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HO2 | Hydroperoxy radical | 0.947 | 1 | 3 |
HOF | Hypofluorous acid | 0.946 | 1 | 2 |
HOCl | hypochlorous acid | 0.943 | 1 | 2 |