Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/3-21G
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1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.711 | 0.168 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.482 |
Highest value | HClO3 | Chloric Acid | 2.430 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.961 | 1 | 2 |
ClO | Monochlorine monoxide | 1.770 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.663 | 1 | 2 |
HOCl | hypochlorous acid | 1.852 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.747 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.787 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.781 | 1 | 2 |
1.781 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.837 | 1 | 2 |
1.837 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.731 | 1 | 2 |
1.731 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.669 | 1 | 2 |
1.669 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.845 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.816 | 1 | 2 |
FClO | chlorosyl fluoride | 1.699 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.857 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.783 | 1 | 3 |
HOClO | Chlorous acid | 1.761 | 1 | 2 |
1.618 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.863 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.586 | 1 | 3 |
1.586 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.674 | 1 | 3 |
1.674 | 1 | 4 | ||
ClO3- | chlorate anion | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
1.579 | 1 | 4 | ||
HClO3 | Chloric Acid | 2.022 | 1 | 2 |
2.430 | 1 | 3 | ||
1.688 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.536 | 2 | 3 |
1.536 | 2 | 4 | ||
1.536 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.758 | 1 | 2 |
ClO4- | perchlorate anion | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
1.579 | 1 | 4 | ||
1.579 | 1 | 5 | ||
HClO4 | perchloric acid | 1.482 | 1 | 2 |
1.684 | 1 | 3 | ||
1.492 | 1 | 4 | ||
1.492 | 1 | 5 |