Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/STO-3G
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0 | ||||||||||||||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.883 | 0.129 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.673 |
Highest value | FClO | chlorosyl fluoride | 2.184 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.929 | 1 | 2 |
ClO | Monochlorine monoxide | 1.720 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.673 | 1 | 2 |
HOCl | hypochlorous acid | 1.785 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.721 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.786 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.954 | 1 | 2 |
1.954 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.818 | 1 | 2 |
1.818 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.756 | 1 | 2 |
1.756 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.854 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.838 | 1 | 2 |
FClO | chlorosyl fluoride | 2.184 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.811 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.813 | 1 | 3 |
HOClO | Chlorous acid | 1.838 | 1 | 2 |
1.869 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.796 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.826 | 1 | 3 |
1.826 | 2 | 4 | ||
ClO3- | chlorate anion | 1.982 | 1 | 2 |
1.982 | 1 | 3 | ||
1.982 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.803 | 1 | 2 |
HClO3 | Chloric Acid | 1.797 | 1 | 2 |
2.164 | 1 | 3 | ||
2.155 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.792 | 1 | 2 |
ClO4- | perchlorate anion | 2.013 | 1 | 2 |
2.013 | 1 | 3 | ||
2.013 | 1 | 4 | ||
2.013 | 1 | 5 |