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/LANL2DZ
18 | ||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.804 | 0.132 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.648 |
Highest value | HClO3 | Chloric Acid | 2.434 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.924 | 1 | 2 |
ClO | Monochlorine monoxide | 1.765 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.648 | 1 | 2 |
HOCl | hypochlorous acid | 1.836 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.723 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.838 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.844 | 1 | 2 |
1.844 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.849 | 1 | 2 |
1.849 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.743 | 1 | 2 |
1.743 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.674 | 1 | 2 |
1.674 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.914 | 1 | 2 |
FClO | chlorosyl fluoride | 1.698 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.835 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.848 | 1 | 3 |
HOClO | Chlorous acid | 1.935 | 1 | 2 |
1.737 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.851 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.925 | 1 | 3 |
1.925 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.691 | 1 | 3 |
1.691 | 1 | 4 | ||
ClO3- | chlorate anion | 1.790 | 1 | 2 |
1.790 | 1 | 3 | ||
1.790 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.914 | 1 | 2 |
HClO3 | Chloric Acid | 1.996 | 1 | 2 |
2.434 | 1 | 3 | ||
1.716 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.702 | 2 | 3 |
1.702 | 2 | 4 | ||
1.702 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.822 | 1 | 2 |
ClO4- | perchlorate anion | 1.756 | 1 | 2 |
1.756 | 1 | 3 | ||
1.756 | 1 | 4 | ||
1.756 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.651 | 1 | 2 |
HClO4 | perchloric acid | 1.708 | 1 | 2 |
1.990 | 1 | 3 | ||
1.719 | 1 | 4 | ||
1.719 | 1 | 5 |