Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
MP2/SDD
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | 3.80 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.809 | 0.312 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.560 |
Highest value | HOClO | Chlorous acid | 3.595 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.885 | 1 | 2 |
ClO | Monochlorine monoxide | 1.689 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.560 | 1 | 2 |
HOCl | hypochlorous acid | 1.855 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.606 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.855 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.894 | 1 | 2 |
1.894 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.816 | 1 | 2 |
1.816 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.666 | 1 | 2 |
1.666 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.736 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.897 | 1 | 2 |
ClOF | Chlorine hypofluorite | 1.872 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.898 | 1 | 3 |
HOClO | Chlorous acid | 3.595 | 1 | 2 |
1.619 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.863 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.917 | 1 | 3 |
1.917 | 2 | 4 | ||
ClO3- | chlorate anion | 1.752 | 1 | 2 |
1.752 | 1 | 3 | ||
1.752 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.870 | 1 | 2 |
ClFO3 | Perchloryl fluoride | 1.621 | 2 | 3 |
1.621 | 2 | 4 | ||
1.621 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.856 | 1 | 2 |
ClO4- | perchlorate anion | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
1.709 | 1 | 4 | ||
1.709 | 1 | 5 | ||
HClO4 | perchloric acid | 1.613 | 1 | 2 |
2.052 | 1 | 3 | ||
1.635 | 1 | 4 | ||
1.635 | 1 | 5 |