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 |
LSDA/cc-pVDZ
9 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.612 | 0.146 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.460 |
Highest value | ClOO | chloroperoxy radical | 1.979 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.726 | 1 | 2 |
ClO | Monochlorine monoxide | 1.602 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.513 | 1 | 2 |
HOCl | hypochlorous acid | 1.711 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.711 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.723 | 1 | 2 |
1.723 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.623 | 1 | 2 |
1.623 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.533 | 1 | 2 |
1.533 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.979 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.863 | 1 | 2 |
FClO | chlorosyl fluoride | 1.529 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.704 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.713 | 1 | 3 |
HOClO | Chlorous acid | 1.757 | 1 | 2 |
1.545 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.722 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.898 | 1 | 3 |
1.898 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.482 | 1 | 3 |
1.482 | 1 | 4 | ||
ClO3- | chlorate anion | 1.546 | 1 | 2 |
1.546 | 1 | 3 | ||
1.546 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.933 | 1 | 2 |
HClO3 | Chloric Acid | 1.762 | 1 | 2 |
1.500 | 1 | 3 | ||
1.492 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.462 | 2 | 3 |
1.462 | 2 | 4 | ||
1.462 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.695 | 1 | 2 |
ClO4- | perchlorate anion | 1.506 | 1 | 2 |
1.506 | 1 | 3 | ||
1.506 | 1 | 4 | ||
1.506 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.460 | 1 | 2 |
HClO4 | perchloric acid | 1.462 | 1 | 2 |
1.706 | 1 | 3 | ||
1.473 | 1 | 4 | ||
1.473 | 1 | 5 |