Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pVQZ
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.550 | 0.156 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.354 |
Highest value | HClO3 | Chloric Acid | 2.091 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.586 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.453 | 1 | 2 |
HOCl | hypochlorous acid | 1.646 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.521 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.646 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.538 | 1 | 2 |
1.538 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.429 | 1 | 2 |
1.429 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.354 | 1 | 2 |
1.354 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.705 | 1 | 2 |
FClO | chlorosyl fluoride | 1.454 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.639 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.645 | 1 | 3 |
HOClO | Chlorous acid | 1.610 | 1 | 2 |
1.482 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.653 | 1 | 3 |
1.653 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.389 | 1 | 3 |
1.389 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.589 | 1 | 2 |
2.091 | 1 | 3 | ||
1.410 | 1 | 4 |