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)/6-31+G**
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.627 | 0.171 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.457 |
Highest value | HClO3 | Chloric Acid | 2.217 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.628 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.522 | 1 | 2 |
HOCl | hypochlorous acid | 1.735 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.603 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.639 | 1 | 2 |
1.639 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.535 | 1 | 2 |
1.535 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.540 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.713 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.769 | 1 | 3 |
1.769 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.476 | 1 | 3 |
1.476 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.778 | 1 | 2 |
2.217 | 1 | 3 | ||
1.494 | 1 | 4 | ||
HClO4 | perchloric acid | 1.709 | 1 | 2 |
1.457 | 1 | 3 | ||
1.468 | 1 | 4 | ||
1.468 | 1 | 5 |