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/aug-cc-pVTZ
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 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.546 | 0.105 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.413 |
Highest value | ClOO | chloroperoxy radical | 1.745 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.650 | 1 | 2 |
ClO | Monochlorine monoxide | 1.571 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.477 | 1 | 2 |
HOCl | hypochlorous acid | 1.685 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.570 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.678 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.684 | 1 | 2 |
1.684 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.582 | 1 | 2 |
1.582 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.745 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.687 | 1 | 2 |
FClO | chlorosyl fluoride | 1.488 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.671 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.680 | 1 | 3 |
HOClO | Chlorous acid | 1.662 | 1 | 2 |
1.517 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.677 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.572 | 1 | 3 |
1.572 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.432 | 1 | 3 |
1.432 | 1 | 4 | ||
ClO3- | chlorate anion | 1.495 | 1 | 2 |
1.495 | 1 | 3 | ||
1.495 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.701 | 1 | 2 |
HClO3 | Chloric Acid | 1.725 | 1 | 2 |
1.457 | 1 | 3 | ||
1.457 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.431 | 2 | 3 |
1.431 | 2 | 4 | ||
1.431 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.675 | 1 | 2 |
ClO4- | perchlorate anion | 1.477 | 1 | 2 |
1.477 | 1 | 3 | ||
1.477 | 1 | 4 | ||
1.477 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.414 | 1 | 2 |
HClO4 | perchloric acid | 1.413 | 1 | 2 |
1.621 | 1 | 3 | ||
1.423 | 1 | 4 | ||
1.423 | 1 | 5 |