Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.96 | 0.96 | 0.96 | 0.96 | 0.96 | 0.96 | 0.97 | 0.97 | 0.97 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.962 | 0.003 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HOCl | hypochlorous acid | 0.959 |
Highest value | HO2 | Hydroperoxy radical | 0.965 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HO2 | Hydroperoxy radical | 0.965 | 1 | 3 |
HOF | Hypofluorous acid | 0.963 | 1 | 2 |
HOCl | hypochlorous acid | 0.959 | 1 | 2 |