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/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 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.412 |
Highest value | ClOO | chloroperoxy radical | 1.747 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.656 | 1 | 2 |
ClO | Monochlorine monoxide | 1.574 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.477 | 1 | 2 |
HOCl | hypochlorous acid | 1.686 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.569 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.679 | 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 | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.747 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.687 | 1 | 2 |
FClO | chlorosyl fluoride | 1.487 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.673 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.680 | 1 | 3 |
HOClO | Chlorous acid | 1.663 | 1 | 2 |
1.516 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.678 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.572 | 1 | 3 |
1.572 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.431 | 1 | 3 |
1.431 | 1 | 4 | ||
ClO3- | chlorate anion | 1.494 | 1 | 2 |
1.494 | 1 | 3 | ||
1.494 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.704 | 1 | 2 |
HClO3 | Chloric Acid | 1.724 | 1 | 2 |
1.456 | 1 | 3 | ||
1.456 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.430 | 2 | 3 |
1.430 | 2 | 4 | ||
1.430 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.676 | 1 | 2 |
ClO4- | perchlorate anion | 1.476 | 1 | 2 |
1.476 | 1 | 3 | ||
1.476 | 1 | 4 | ||
1.476 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.415 | 1 | 2 |
HClO4 | perchloric acid | 1.412 | 1 | 2 |
1.620 | 1 | 3 | ||
1.422 | 1 | 4 | ||
1.422 | 1 | 5 |