Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVDZ
7 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 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 |
---|---|
1.662 | 0.162 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.469 |
Highest value | HClO3 | Chloric Acid | 2.201 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.764 | 1 | 2 |
ClO | Monochlorine monoxide | 1.639 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.535 | 1 | 2 |
HOCl | hypochlorous acid | 1.747 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.618 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.653 | 1 | 2 |
1.653 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.553 | 1 | 2 |
1.553 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.850 | 1 | 2 |
FClO | chlorosyl fluoride | 1.554 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.728 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.753 | 1 | 3 |
HOClO | Chlorous acid | 1.799 | 1 | 2 |
1.573 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.793 | 1 | 3 |
1.793 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.496 | 1 | 3 |
1.496 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.808 | 1 | 2 |
2.201 | 1 | 3 | ||
1.521 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.469 | 1 | 2 |