Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-311G**
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1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.639 | 0.201 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.441 |
Highest value | ClOO | chloroperoxy radical | 2.365 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.803 | 1 | 2 |
ClO | Monochlorine monoxide | 1.626 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.507 | 1 | 2 |
HOCl | hypochlorous acid | 1.738 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.605 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.524 | 1 | 2 |
1.524 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.443 | 1 | 2 |
1.443 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.365 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.829 | 1 | 2 |
FClO | chlorosyl fluoride | 1.526 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.721 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.737 | 1 | 3 |
HOClO | Chlorous acid | 1.777 | 1 | 2 |
1.548 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.744 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.854 | 1 | 3 |
1.854 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.464 | 1 | 3 |
1.464 | 1 | 4 | ||
ClO3- | chlorate anion | 1.539 | 1 | 2 |
1.539 | 1 | 3 | ||
1.539 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.833 | 1 | 2 |
HClO3 | Chloric Acid | 1.783 | 1 | 2 |
2.217 | 1 | 3 | ||
1.482 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.717 | 1 | 2 |
ClO4- | perchlorate anion | 1.497 | 1 | 2 |
1.497 | 1 | 3 | ||
1.497 | 1 | 4 | ||
1.497 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.441 | 1 | 2 |
HClO4 | perchloric acid | 1.448 | 1 | 2 |
1.720 | 1 | 3 | ||
1.460 | 1 | 4 | ||
1.460 | 1 | 5 |