Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/STO-3G
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.889 | 0.134 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.715 |
Highest value | HClO3 | Chloric Acid | 2.520 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.961 | 1 | 2 |
ClO | Monochlorine monoxide | 1.784 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.715 | 1 | 2 |
HOCl | hypochlorous acid | 1.835 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.773 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.837 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.842 | 1 | 2 |
1.842 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.943 | 1 | 2 |
1.943 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.827 | 1 | 2 |
1.827 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.774 | 1 | 2 |
1.774 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.015 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.939 | 1 | 2 |
FClO | chlorosyl fluoride | 1.774 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.897 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.866 | 1 | 3 |
HOClO | Chlorous acid | 2.040 | 1 | 2 |
1.777 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.849 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.945 | 1 | 3 |
1.945 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.808 | 1 | 3 |
1.808 | 1 | 4 | ||
ClO3- | chlorate anion | 1.929 | 1 | 2 |
1.929 | 1 | 3 | ||
1.929 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.860 | 1 | 2 |
HClO3 | Chloric Acid | 2.167 | 1 | 2 |
2.520 | 1 | 3 | ||
1.807 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.827 | 2 | 3 |
1.826 | 2 | 4 | ||
1.826 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.822 | 1 | 2 |
ClO4- | perchlorate anion | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
1.899 | 1 | 4 | ||
1.899 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.800 | 1 | 2 |
HClO4 | perchloric acid | 1.823 | 1 | 2 |
2.205 | 1 | 3 | ||
1.830 | 1 | 4 | ||
1.830 | 1 | 5 |