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/3-21G*
10 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.606 | 0.138 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.449 |
Highest value | ClOO | chloroperoxy radical | 1.941 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.794 | 1 | 2 |
ClO | Monochlorine monoxide | 1.640 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.537 | 1 | 2 |
HOCl | hypochlorous acid | 1.743 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.743 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.754 | 1 | 2 |
1.754 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.631 | 1 | 2 |
1.631 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.537 | 1 | 2 |
1.537 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.941 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.811 | 1 | 2 |
FClO | chlorosyl fluoride | 1.545 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.728 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.759 | 1 | 3 |
HOClO | Chlorous acid | 1.770 | 1 | 2 |
1.561 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.751 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.819 | 1 | 3 |
1.819 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.477 | 1 | 3 |
1.477 | 1 | 4 | ||
ClO3- | chlorate anion | 1.531 | 1 | 2 |
1.531 | 1 | 3 | ||
1.531 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.747 | 1 | 2 |
HClO3 | Chloric Acid | 1.752 | 1 | 2 |
1.493 | 1 | 3 | ||
1.487 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.451 | 2 | 3 |
1.451 | 2 | 4 | ||
1.451 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.704 | 1 | 2 |
ClO4- | perchlorate anion | 1.486 | 1 | 2 |
1.486 | 1 | 3 | ||
1.486 | 1 | 4 | ||
1.486 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.460 | 1 | 2 |
HClO4 | perchloric acid | 1.449 | 1 | 2 |
1.678 | 1 | 3 | ||
1.460 | 1 | 4 | ||
1.460 | 1 | 5 |