Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/CEP-31G
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1.00 | 2.00 | 3.00 | 4.00 | 5.00 | 6.00 | 7.00 | 8.00 | 9.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.111 | 0.945 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.626 |
Highest value | ClO | Monochlorine monoxide | 7.932 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.940 | 1 | 2 |
ClO | Monochlorine monoxide | 7.932 | 1 | 2 |
ClO+ | chlorine monoxide cation | 2.077 | 1 | 2 |
HOCl | hypochlorous acid | 1.772 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.815 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.772 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.773 | 1 | 2 |
1.773 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.913 | 1 | 2 |
1.913 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.718 | 1 | 2 |
1.718 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.626 | 1 | 2 |
1.626 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.853 | 1 | 2 |
FClO | chlorosyl fluoride | 2.130 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.769 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.773 | 1 | 3 |
HOClO | Chlorous acid | 1.766 | 1 | 2 |
2.014 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.779 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.782 | 1 | 3 |
1.782 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 2.251 | 1 | 3 |
2.251 | 1 | 4 | ||
ClO3- | chlorate anion | 1.900 | 1 | 2 |
1.900 | 1 | 3 | ||
1.900 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.785 | 1 | 2 |
HClO3 | Chloric Acid | 1.757 | 1 | 2 |
2.229 | 1 | 3 | ||
2.067 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 2.423 | 2 | 3 |
2.423 | 2 | 4 | ||
2.423 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.766 | 1 | 2 |
ClO4- | perchlorate anion | 1.905 | 1 | 2 |
1.905 | 1 | 3 | ||
1.905 | 1 | 4 | ||
1.905 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 3.807 | 1 | 2 |
HClO4 | perchloric acid | 2.473 | 1 | 2 |
1.760 | 1 | 3 | ||
2.112 | 1 | 4 | ||
2.112 | 1 | 5 |