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/3-21G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.804 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO | Chlorine dioxide | 1.693 |
Highest value | OClO- | Chlorine dioxide anion | 1.983 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.748 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.802 | 1 | 2 |
OClO- | Chlorine dioxide anion | 1.983 | 1 | 2 |
1.983 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.774 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.832 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.766 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.765 | 1 | 2 |