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/3-21G
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.943 | 0.247 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.586 |
Highest value | ClO | Monochlorine monoxide | 2.788 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 2.018 | 1 | 2 |
ClO | Monochlorine monoxide | 2.788 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.921 | 1 | 2 |
HOCl | hypochlorous acid | 1.767 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.801 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.767 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.765 | 1 | 2 |
1.765 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.983 | 1 | 2 |
1.983 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.586 | 1 | 2 |
1.586 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.832 | 1 | 2 |
FClO | chlorosyl fluoride | 2.192 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.762 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.766 | 1 | 3 |
HOClO | Chlorous acid | 1.765 | 1 | 2 |
2.066 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.765 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.767 | 1 | 3 |
1.767 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 2.245 | 1 | 3 |
2.245 | 1 | 4 | ||
ClO3- | chlorate anion | 1.938 | 1 | 2 |
1.938 | 1 | 3 | ||
1.938 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.759 | 1 | 2 |
HClO3 | Chloric Acid | 1.759 | 1 | 2 |
2.160 | 1 | 3 | ||
2.098 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 2.301 | 2 | 3 |
2.301 | 2 | 4 | ||
2.301 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.747 | 1 | 2 |
ClO4- | perchlorate anion | 1.850 | 1 | 2 |
1.850 | 1 | 3 | ||
1.850 | 1 | 4 | ||
1.850 | 1 | 5 | ||
HClO4 | perchloric acid | 2.397 | 1 | 2 |
1.759 | 1 | 3 | ||
2.199 | 1 | 4 | ||
2.199 | 1 | 5 |