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=FULL/3-21G
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.760 | 0.146 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.568 |
Highest value | HClO3 | Chloric Acid | 2.323 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.939 | 1 | 2 |
ClO | Monochlorine monoxide | 1.704 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.568 | 1 | 2 |
HOCl | hypochlorous acid | 1.842 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.667 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.842 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.872 | 1 | 2 |
1.872 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.829 | 1 | 2 |
1.829 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.691 | 1 | 2 |
1.691 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.665 | 1 | 2 |
1.665 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.760 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.827 | 1 | 2 |
ClOF | Chlorine hypofluorite | 1.854 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.877 | 1 | 3 |
HOClO | Chlorous acid | 1.850 | 1 | 2 |
1.773 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.847 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.880 | 1 | 3 |
1.880 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.588 | 1 | 3 |
1.588 | 1 | 4 | ||
ClO3- | chlorate anion | 1.698 | 1 | 2 |
1.698 | 1 | 3 | ||
1.698 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.849 | 1 | 2 |
HClO3 | Chloric Acid | 1.974 | 1 | 2 |
2.323 | 1 | 3 | ||
1.620 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.836 | 1 | 2 |
ClO4- | perchlorate anion | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
1.634 | 1 | 4 | ||
1.634 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.580 | 1 | 2 |
HClO4 | perchloric acid | 1.594 | 1 | 2 |
1.899 | 1 | 3 | ||
1.600 | 1 | 4 | ||
1.600 | 1 | 5 |