Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/STO-3G
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.874 | 0.137 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.702 |
Highest value | HClO3 | Chloric Acid | 2.484 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.937 | 1 | 2 |
ClO | Monochlorine monoxide | 1.769 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.702 | 1 | 2 |
HOCl | hypochlorous acid | 1.819 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.757 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.821 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.919 | 1 | 2 |
1.919 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.807 | 1 | 2 |
1.807 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.756 | 1 | 2 |
1.756 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.001 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.925 | 1 | 2 |
FClO | chlorosyl fluoride | 1.755 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.882 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.848 | 1 | 3 |
HOClO | Chlorous acid | 2.016 | 1 | 2 |
1.759 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.832 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.933 | 1 | 3 |
1.933 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.786 | 1 | 3 |
1.786 | 1 | 4 | ||
ClO3- | chlorate anion | 1.902 | 1 | 2 |
1.902 | 1 | 3 | ||
1.902 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.852 | 1 | 2 |
HClO3 | Chloric Acid | 2.137 | 1 | 2 |
2.484 | 1 | 3 | ||
1.786 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.807 | 1 | 2 |
ClO4- | perchlorate anion | 1.868 | 1 | 2 |
1.868 | 1 | 3 | ||
1.868 | 1 | 4 | ||
1.868 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.778 | 1 | 2 |
HClO4 | perchloric acid | 1.796 | 1 | 2 |
2.168 | 1 | 3 | ||
1.803 | 1 | 4 | ||
1.803 | 1 | 5 |