Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/cc-pVTZ
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.645 | 0.185 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.455 |
Highest value | HClO3 | Chloric Acid | 2.241 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.759 | 1 | 2 |
ClO | Monochlorine monoxide | 1.619 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.521 | 1 | 2 |
HOCl | hypochlorous acid | 1.746 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.627 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.747 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.756 | 1 | 2 |
1.756 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.640 | 1 | 2 |
1.640 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.536 | 1 | 2 |
1.536 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.464 | 1 | 2 |
1.464 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.046 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.903 | 1 | 2 |
FClO | chlorosyl fluoride | 1.536 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.713 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.750 | 1 | 3 |
HOClO | Chlorous acid | 1.803 | 1 | 2 |
1.553 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.756 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.947 | 1 | 3 |
1.947 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.479 | 1 | 3 |
1.479 | 1 | 4 | ||
ClO3- | chlorate anion | 1.552 | 1 | 2 |
1.552 | 1 | 3 | ||
1.552 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.969 | 1 | 2 |
HClO3 | Chloric Acid | 1.832 | 1 | 2 |
2.241 | 1 | 3 | ||
1.499 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.460 | 2 | 3 |
1.460 | 2 | 4 | ||
1.460 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.711 | 1 | 2 |
ClO4- | perchlorate anion | 1.508 | 1 | 2 |
1.508 | 1 | 3 | ||
1.508 | 1 | 4 | ||
1.508 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.455 | 1 | 2 |
HClO4 | perchloric acid | 1.461 | 1 | 2 |
1.761 | 1 | 3 | ||
1.471 | 1 | 4 | ||
1.471 | 1 | 5 |