Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/6-31G**
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1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.619 | 0.185 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.433 |
Highest value | ClOO | chloroperoxy radical | 2.279 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.738 | 1 | 2 |
ClO | Monochlorine monoxide | 1.597 | 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 | 1.705 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.596 | 1 | 2 |
1.596 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.433 | 1 | 2 |
1.433 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.279 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.757 | 1 | 2 |
FClO | chlorosyl fluoride | 1.507 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.690 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.701 | 1 | 3 |
HOClO | Chlorous acid | 1.718 | 1 | 2 |
1.525 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.706 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.756 | 1 | 3 |
1.756 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.451 | 1 | 3 |
1.451 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.737 | 1 | 2 |
HClO3 | Chloric Acid | 1.715 | 1 | 2 |
2.170 | 1 | 3 | ||
1.468 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.438 | 2 | 3 |
1.438 | 2 | 4 | ||
1.438 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.687 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.436 | 1 | 2 |
HClO4 | perchloric acid | 1.436 | 1 | 2 |
1.671 | 1 | 3 | ||
1.446 | 1 | 4 | ||
1.446 | 1 | 5 |