Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/3-21G*
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.635 | 0.165 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClFO3 | Perchloryl fluoride | 1.458 |
Highest value | HClO3 | Chloric Acid | 2.258 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.873 | 1 | 2 |
ClO | Monochlorine monoxide | 1.675 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.544 | 1 | 2 |
HOCl | hypochlorous acid | 1.766 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.635 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.767 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.775 | 1 | 2 |
1.775 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.666 | 1 | 2 |
1.666 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.548 | 1 | 2 |
1.548 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.924 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.751 | 1 | 2 |
FClO | chlorosyl fluoride | 1.559 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.753 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.778 | 1 | 3 |
HOClO | Chlorous acid | 1.794 | 1 | 2 |
1.580 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.771 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.790 | 1 | 3 |
1.790 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.480 | 1 | 3 |
1.480 | 1 | 4 | ||
ClO3- | chlorate anion | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
1.544 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.754 | 1 | 2 |
HClO3 | Chloric Acid | 1.775 | 1 | 2 |
2.258 | 1 | 3 | ||
1.499 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.458 | 2 | 3 |
1.458 | 2 | 4 | ||
1.458 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.732 | 1 | 2 |
ClO4- | perchlorate anion | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
1.497 | 1 | 4 | ||
1.497 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.467 | 1 | 2 |
HClO4 | perchloric acid | 1.458 | 1 | 2 |
1.703 | 1 | 3 | ||
1.468 | 1 | 4 | ||
1.468 | 1 | 5 |