Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/6-31G
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1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.779 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.565 |
Highest value | HClO3 | Chloric Acid | 2.540 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.896 | 1 | 2 |
ClO | Monochlorine monoxide | 1.696 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.567 | 1 | 2 |
HOCl | hypochlorous acid | 1.854 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.582 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.855 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.887 | 1 | 2 |
1.887 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.806 | 1 | 2 |
1.806 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.704 | 1 | 2 |
1.704 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.670 | 1 | 2 |
1.670 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.743 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.875 | 1 | 2 |
ClOF | Chlorine hypofluorite | 1.864 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.888 | 1 | 3 |
HOClO | Chlorous acid | 1.959 | 1 | 2 |
1.648 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.862 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.900 | 1 | 3 |
1.900 | 2 | 4 | ||
ClO3- | chlorate anion | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
1.732 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.861 | 1 | 2 |
HClO3 | Chloric Acid | 2.090 | 1 | 2 |
2.540 | 1 | 3 | ||
1.619 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.624 | 2 | 3 |
1.624 | 2 | 4 | ||
1.624 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.849 | 1 | 2 |
ClO4- | perchlorate anion | 1.696 | 1 | 2 |
1.696 | 1 | 3 | ||
1.696 | 1 | 4 | ||
1.696 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.565 | 1 | 2 |
HClO4 | perchloric acid | 1.633 | 1 | 2 |
1.976 | 1 | 3 | ||
1.647 | 1 | 4 | ||
1.647 | 1 | 5 |