Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31G*
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.587 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.436 |
Highest value | HClO3 | Chloric Acid | 1.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.771 | 1 | 2 |
ClO | Monochlorine monoxide | 1.622 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.525 | 1 | 2 |
HOCl | hypochlorous acid | 1.740 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.622 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.709 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.720 | 1 | 2 |
1.720 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.635 | 1 | 2 |
1.635 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.538 | 1 | 2 |
1.538 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.471 | 1 | 2 |
1.471 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.801 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.746 | 1 | 2 |
FClO | chlorosyl fluoride | 1.537 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.725 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.713 | 1 | 3 |
HOClO | Chlorous acid | 1.703 | 1 | 2 |
1.542 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.753 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.575 | 1 | 3 |
1.575 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.484 | 1 | 3 |
1.484 | 1 | 4 | ||
ClO3- | chlorate anion | 1.521 | 1 | 2 |
1.521 | 1 | 3 | ||
1.521 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.819 | 1 | 2 |
1.498 | 1 | 3 | ||
1.498 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.460 | 2 | 3 |
1.460 | 2 | 4 | ||
1.460 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.708 | 1 | 2 |
ClO4- | perchlorate anion | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 1 | 4 | ||
1.506 | 1 | 5 | ||
HClO4 | perchloric acid | 1.436 | 1 | 2 |
1.658 | 1 | 3 | ||
1.447 | 1 | 4 | ||
1.447 | 1 | 5 |