Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-31G
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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 |
---|---|
1.785 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.604 |
Highest value | HClO3 | Chloric Acid | 2.298 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.912 | 1 | 2 |
ClO | Monochlorine monoxide | 1.711 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.604 | 1 | 2 |
HOCl | hypochlorous acid | 1.857 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.718 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.834 | 1 | 2 |
1.834 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.721 | 1 | 2 |
1.721 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.657 | 1 | 2 |
1.657 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.885 | 1 | 2 |
FClO | chlorosyl fluoride | 1.669 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.858 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.867 | 1 | 3 |
HOClO | Chlorous acid | 1.861 | 1 | 2 |
1.795 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.859 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.883 | 1 | 3 |
1.883 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.657 | 1 | 3 |
1.657 | 1 | 4 | ||
ClO3- | chlorate anion | 1.768 | 1 | 2 |
1.768 | 1 | 3 | ||
1.768 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.853 | 1 | 2 |
HClO3 | Chloric Acid | 1.881 | 1 | 2 |
2.298 | 1 | 3 | ||
1.737 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.831 | 1 | 2 |
ClO4- | perchlorate anion | 1.734 | 1 | 2 |
1.734 | 1 | 3 | ||
1.734 | 1 | 4 | ||
1.734 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.639 | 1 | 2 |
HClO4 | perchloric acid | 1.712 | 1 | 2 |
1.878 | 1 | 3 | ||
1.717 | 1 | 4 | ||
1.717 | 1 | 5 |