Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-31G**
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1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.596 | 0.142 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.449 |
Highest value | ClOO | chloroperoxy radical | 1.962 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.709 | 1 | 2 |
ClO | Monochlorine monoxide | 1.591 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.507 | 1 | 2 |
HOCl | hypochlorous acid | 1.702 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.702 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.713 | 1 | 2 |
1.713 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.602 | 1 | 2 |
1.602 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.962 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.829 | 1 | 2 |
FClO | chlorosyl fluoride | 1.518 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.691 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.704 | 1 | 3 |
HOClO | Chlorous acid | 1.736 | 1 | 2 |
1.533 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.712 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.868 | 1 | 3 |
1.868 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.468 | 1 | 3 |
1.468 | 1 | 4 | ||
ClO3- | chlorate anion | 1.525 | 1 | 2 |
1.525 | 1 | 3 | ||
1.525 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.883 | 1 | 2 |
HClO3 | Chloric Acid | 1.736 | 1 | 2 |
1.485 | 1 | 3 | ||
1.478 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.450 | 2 | 3 |
1.450 | 2 | 4 | ||
1.450 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.686 | 1 | 2 |
ClO4- | perchlorate anion | 1.490 | 1 | 2 |
1.490 | 1 | 3 | ||
1.490 | 1 | 4 | ||
1.490 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.451 | 1 | 2 |
HClO4 | perchloric acid | 1.449 | 1 | 2 |
1.685 | 1 | 3 | ||
1.460 | 1 | 4 | ||
1.460 | 1 | 5 |