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/6-31G
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.791 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.656 |
Highest value | HClO3 | Chloric Acid | 2.261 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.934 | 1 | 2 |
ClO | Monochlorine monoxide | 1.770 | 1 | 2 |
HOCl | hypochlorous acid | 1.848 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.728 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.844 | 1 | 2 |
1.844 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.723 | 1 | 2 |
1.723 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.656 | 1 | 2 |
1.656 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.880 | 1 | 2 |
FClO | chlorosyl fluoride | 1.699 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.829 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.846 | 1 | 3 |
HOClO | Chlorous acid | 1.844 | 1 | 2 |
1.801 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.839 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.846 | 1 | 3 |
1.846 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.683 | 1 | 3 |
1.683 | 1 | 4 | ||
ClO3- | chlorate anion | 1.779 | 1 | 2 |
1.779 | 1 | 3 | ||
1.779 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.828 | 1 | 2 |
HClO3 | Chloric Acid | 1.833 | 1 | 2 |
2.261 | 1 | 3 | ||
1.762 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.799 | 1 | 2 |
ClO4- | perchlorate anion | 1.746 | 1 | 2 |
1.746 | 1 | 3 | ||
1.746 | 1 | 4 | ||
1.746 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.686 | 1 | 2 |
HClO4 | perchloric acid | 1.742 | 1 | 2 |
1.819 | 1 | 3 | ||
1.743 | 1 | 4 | ||
1.743 | 1 | 5 |