Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/STO-3G
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.844 | 0.117 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.681 |
Highest value | HClO3 | Chloric Acid | 2.364 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.924 | 1 | 2 |
ClO | Monochlorine monoxide | 1.756 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.681 | 1 | 2 |
HOCl | hypochlorous acid | 1.796 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.729 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.797 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.903 | 1 | 2 |
1.903 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.789 | 1 | 2 |
1.789 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.952 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.850 | 1 | 2 |
FClO | chlorosyl fluoride | 1.742 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.839 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.816 | 1 | 3 |
HOClO | Chlorous acid | 1.953 | 1 | 2 |
1.750 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.807 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.866 | 1 | 3 |
1.866 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.766 | 1 | 3 |
1.766 | 1 | 4 | ||
ClO3- | chlorate anion | 1.881 | 1 | 2 |
1.881 | 1 | 3 | ||
1.881 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.814 | 1 | 2 |
HClO3 | Chloric Acid | 2.053 | 1 | 2 |
2.364 | 1 | 3 | ||
1.775 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.786 | 1 | 2 |
ClO4- | perchlorate anion | 1.861 | 1 | 2 |
1.861 | 1 | 3 | ||
1.861 | 1 | 4 | ||
1.861 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.763 | 1 | 2 |
HClO4 | perchloric acid | 1.790 | 1 | 2 |
2.086 | 1 | 3 | ||
1.793 | 1 | 4 | ||
1.793 | 1 | 5 |