Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/6-31G
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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 |
---|---|
1.793 | 0.163 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.633 |
Highest value | ClOO | chloroperoxy radical | 2.390 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.903 | 1 | 2 |
ClO | Monochlorine monoxide | 1.742 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.633 | 1 | 2 |
HOCl | hypochlorous acid | 1.815 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.706 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.821 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.823 | 1 | 2 |
1.823 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.805 | 1 | 2 |
1.805 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.706 | 1 | 2 |
1.706 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.646 | 1 | 2 |
1.646 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.390 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.879 | 1 | 2 |
FClO | chlorosyl fluoride | 1.678 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.809 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.819 | 1 | 3 |
HOClO | Chlorous acid | 1.887 | 1 | 2 |
1.710 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.827 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.876 | 1 | 3 |
1.876 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.661 | 1 | 3 |
1.661 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.883 | 1 | 2 |
HClO3 | Chloric Acid | 1.928 | 1 | 2 |
2.366 | 1 | 3 | ||
1.684 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.670 | 2 | 3 |
1.670 | 2 | 4 | ||
1.670 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.794 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.635 | 1 | 2 |
HClO4 | perchloric acid | 1.674 | 1 | 2 |
1.918 | 1 | 3 | ||
1.684 | 1 | 4 | ||
1.684 | 1 | 5 |