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
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.788 | 0.089 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HOCl+ | hypochlorous acid cation | 1.645 |
Highest value | OClO- | Chlorine dioxide anion | 1.924 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.751 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.811 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.645 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.924 | 1 | 2 |
1.924 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.706 | 1 | 2 |
1.706 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.870 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.770 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.775 | 1 | 2 |