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/SDD
40 | ||||||||||||||||||||||||||||||||||
35 | ||||||||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 2.00 | 3.00 | 4.00 | 5.00 | 6.00 | 7.00 | 8.00 | 9.00 | 10.00 | 11.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.266 | 1.430 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.603 |
Highest value | ClOF3 | Chlorine trifluoride oxide | 9.691 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.950 | 1 | 2 |
ClO | Monochlorine monoxide | 7.407 | 1 | 2 |
ClO+ | chlorine monoxide cation | 2.204 | 1 | 2 |
HOCl | hypochlorous acid | 1.773 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.873 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.773 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.774 | 1 | 2 |
1.774 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.944 | 1 | 2 |
1.944 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.721 | 1 | 2 |
1.721 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.870 | 1 | 2 |
FClO | chlorosyl fluoride | 2.270 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.773 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.776 | 1 | 3 |
HOClO | Chlorous acid | 1.767 | 1 | 2 |
2.088 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.777 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.784 | 1 | 3 |
1.784 | 2 | 4 | ||
ClO3- | chlorate anion | 1.957 | 1 | 2 |
1.957 | 1 | 3 | ||
1.957 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.784 | 1 | 2 |
HClO3 | Chloric Acid | 1.761 | 1 | 2 |
2.232 | 1 | 3 | ||
2.183 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 2.511 | 2 | 3 |
2.511 | 2 | 4 | ||
2.511 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.764 | 1 | 2 |
ClO4- | perchlorate anion | 1.986 | 1 | 2 |
1.986 | 1 | 3 | ||
1.986 | 1 | 4 | ||
1.986 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 9.691 | 1 | 2 |
HClO4 | perchloric acid | 2.498 | 1 | 2 |
1.764 | 1 | 3 | ||
2.238 | 1 | 4 | ||
2.238 | 1 | 5 |