Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/3-21G
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1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.762 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.638 |
Highest value | HClO3 | Chloric Acid | 2.177 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.974 | 1 | 2 |
ClO | Monochlorine monoxide | 1.767 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.661 | 1 | 2 |
HOCl | hypochlorous acid | 1.839 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.727 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.866 | 1 | 2 |
1.866 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.827 | 1 | 2 |
FClO | chlorosyl fluoride | 1.690 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.823 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.842 | 1 | 3 |
HOClO | Chlorous acid | 1.829 | 1 | 2 |
1.841 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.826 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.830 | 1 | 3 |
1.830 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.647 | 1 | 3 |
1.647 | 1 | 4 | ||
ClO3- | chlorate anion | 1.752 | 1 | 2 |
1.752 | 1 | 3 | ||
1.752 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.806 | 1 | 2 |
HClO3 | Chloric Acid | 1.819 | 1 | 2 |
2.177 | 1 | 3 | ||
1.729 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.784 | 1 | 2 |
ClO4- | perchlorate anion | 1.673 | 1 | 2 |
1.673 | 1 | 3 | ||
1.673 | 1 | 4 | ||
1.673 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.642 | 1 | 2 |
HClO4 | perchloric acid | 1.661 | 1 | 2 |
1.790 | 1 | 3 | ||
1.661 | 1 | 4 | ||
1.661 | 1 | 5 |