Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G(2df,p)
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.184 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOO+ | chloroperoxy cation | 1.138 |
Highest value | CH3OO | methylperoxy radical | 1.295 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2 | Oxygen diatomic | 1.159 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.138 | 2 | 3 |
CH3OO | methylperoxy radical | 1.295 | 2 | 3 |
CH3OO+ | methylperoxy cation | 1.146 | 2 | 3 |