Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G
14 | ||||||||||||||||||||||||||||
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10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
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4 | ||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.753 | 0.139 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.613 |
Highest value | HClO3 | Chloric Acid | 2.268 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.930 | 1 | 2 |
ClO | Monochlorine monoxide | 1.748 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.631 | 1 | 2 |
HOCl | hypochlorous acid | 1.812 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.702 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.812 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.813 | 1 | 2 |
1.813 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.802 | 1 | 2 |
1.802 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.692 | 1 | 2 |
1.692 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.627 | 1 | 2 |
1.627 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.232 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.817 | 1 | 2 |
FClO | chlorosyl fluoride | 1.671 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.809 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.824 | 1 | 3 |
HOClO | Chlorous acid | 1.877 | 1 | 2 |
1.699 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.817 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.847 | 1 | 3 |
1.847 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.635 | 1 | 3 |
1.635 | 1 | 4 | ||
ClO3- | chlorate anion | 1.707 | 1 | 2 |
1.707 | 1 | 3 | ||
1.707 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.813 | 1 | 2 |
HClO3 | Chloric Acid | 1.898 | 1 | 2 |
2.268 | 1 | 3 | ||
1.667 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.624 | 2 | 3 |
1.624 | 2 | 4 | ||
1.624 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.785 | 1 | 2 |
ClO4- | perchlorate anion | 1.655 | 1 | 2 |
1.655 | 1 | 3 | ||
1.655 | 1 | 4 | ||
1.655 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.613 | 1 | 2 |
HClO4 | perchloric acid | 1.630 | 1 | 2 |
1.868 | 1 | 3 | ||
1.636 | 1 | 4 | ||
1.636 | 1 | 5 |