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/aug-cc-pVDZ
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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 |
---|---|
1.711 | 0.204 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.490 |
Highest value | HClO3 | Chloric Acid | 2.294 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.644 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.547 | 1 | 2 |
HOCl | hypochlorous acid | 1.766 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.650 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.768 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.775 | 1 | 2 |
1.775 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.678 | 1 | 2 |
1.678 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.052 | 1 | 2 |
FClO | chlorosyl fluoride | 1.567 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.733 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.971 | 1 | 3 |
1.971 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.522 | 1 | 3 |
1.522 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.978 | 1 | 2 |
HClO3 | Chloric Acid | 1.897 | 1 | 2 |
2.294 | 1 | 3 | ||
1.543 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.506 | 2 | 3 |
1.506 | 2 | 4 | ||
1.506 | 2 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.490 | 1 | 2 |