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 |
QCISD/6-31G
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.839 | 0.100 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO | Chlorine dioxide | 1.719 |
Highest value | HOClO | Chlorous acid | 2.221 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.951 | 1 | 2 |
ClO | Monochlorine monoxide | 1.811 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.757 | 1 | 2 |
HOCl | hypochlorous acid | 1.872 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.784 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.857 | 1 | 2 |
1.857 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.946 | 1 | 2 |
FClO | chlorosyl fluoride | 1.773 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.872 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.881 | 1 | 3 |
HOClO | Chlorous acid | 2.221 | 1 | 2 |
1.790 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.876 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.924 | 1 | 3 |
1.924 | 2 | 4 | ||
ClO3- | chlorate anion | 1.790 | 1 | 2 |
1.790 | 1 | 3 | ||
1.790 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.862 | 1 | 2 |
ClONO2 | Chlorine nitrate | 1.846 | 1 | 2 |
ClO4- | perchlorate anion | 1.758 | 1 | 2 |
1.758 | 1 | 3 | ||
1.758 | 1 | 4 | ||
1.758 | 1 | 5 |