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-121G
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1.00 | 2.00 | 3.00 | 4.00 | 5.00 | 6.00 | 7.00 | 8.00 | 9.00 | 10.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.069 | 0.984 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.617 |
Highest value | ClO | Monochlorine monoxide | 8.376 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.932 | 1 | 2 |
ClO | Monochlorine monoxide | 8.376 | 1 | 2 |
ClO+ | chlorine monoxide cation | 2.115 | 1 | 2 |
HOCl | hypochlorous acid | 1.770 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.813 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.770 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.770 | 1 | 2 |
1.770 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.901 | 1 | 2 |
1.901 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.617 | 1 | 2 |
1.617 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.849 | 1 | 2 |
FClO | chlorosyl fluoride | 2.090 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.768 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.770 | 1 | 3 |
HOClO | Chlorous acid | 1.763 | 1 | 2 |
2.000 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.775 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.781 | 1 | 3 |
1.781 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 2.196 | 1 | 3 |
2.196 | 1 | 4 | ||
ClO3- | chlorate anion | 1.884 | 1 | 2 |
1.884 | 1 | 3 | ||
1.884 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.782 | 1 | 2 |
HClO3 | Chloric Acid | 1.754 | 1 | 2 |
2.220 | 1 | 3 | ||
2.043 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 2.385 | 2 | 3 |
2.385 | 2 | 4 | ||
2.385 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.764 | 1 | 2 |
ClO4- | perchlorate anion | 1.885 | 1 | 2 |
1.885 | 1 | 3 | ||
1.885 | 1 | 4 | ||
1.885 | 1 | 5 | ||
HClO4 | perchloric acid | 2.451 | 1 | 2 |
1.757 | 1 | 3 | ||
2.085 | 1 | 4 | ||
2.085 | 1 | 5 |