Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/6-31G*
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.560 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.425 |
Highest value | ClOO | chloroperoxy radical | 1.760 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.674 | 1 | 2 |
ClO | Monochlorine monoxide | 1.599 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.495 | 1 | 2 |
HOCl | hypochlorous acid | 1.701 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.585 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.690 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.697 | 1 | 2 |
1.697 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.594 | 1 | 2 |
1.594 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.760 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.695 | 1 | 2 |
FClO | chlorosyl fluoride | 1.507 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.692 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.691 | 1 | 3 |
HOClO | Chlorous acid | 1.677 | 1 | 2 |
1.528 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.690 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.575 | 1 | 3 |
1.575 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.453 | 1 | 3 |
1.453 | 1 | 4 | ||
ClO3- | chlorate anion | 1.505 | 1 | 2 |
1.505 | 1 | 3 | ||
1.505 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.729 | 1 | 2 |
HClO3 | Chloric Acid | 1.734 | 1 | 2 |
1.469 | 1 | 3 | ||
1.469 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.444 | 2 | 3 |
1.444 | 2 | 4 | ||
1.444 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.686 | 1 | 2 |
ClO4- | perchlorate anion | 1.488 | 1 | 2 |
1.488 | 1 | 3 | ||
1.488 | 1 | 4 | ||
1.488 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.438 | 1 | 2 |
HClO4 | perchloric acid | 1.425 | 1 | 2 |
1.635 | 1 | 3 | ||
1.435 | 1 | 4 | ||
1.435 | 1 | 5 |