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 |
HF/Def2TZVPP
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.529 | 0.134 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.384 |
Highest value | HClO3 | Chloric Acid | 2.082 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.644 | 1 | 2 |
ClO | Monochlorine monoxide | 1.584 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.449 | 1 | 2 |
HOCl | hypochlorous acid | 1.645 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.518 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.651 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.652 | 1 | 2 |
1.652 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.424 | 1 | 2 |
1.424 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.387 | 1 | 2 |
1.387 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.686 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.685 | 1 | 2 |
FClO | chlorosyl fluoride | 1.465 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.644 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.649 | 1 | 3 |
HOClO | Chlorous acid | 1.619 | 1 | 2 |
1.500 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.648 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.566 | 1 | 3 |
1.566 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.397 | 1 | 3 |
1.397 | 1 | 4 | ||
ClO3- | chlorate anion | 1.467 | 1 | 2 |
1.467 | 1 | 3 | ||
1.467 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.699 | 1 | 2 |
HClO3 | Chloric Acid | 1.598 | 1 | 2 |
2.082 | 1 | 3 | ||
1.419 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.399 | 2 | 3 |
1.399 | 2 | 4 | ||
1.399 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.648 | 1 | 2 |
ClO4- | perchlorate anion | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
1.447 | 1 | 4 | ||
1.447 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.400 | 1 | 2 |
HClO4 | perchloric acid | 1.384 | 1 | 2 |
1.573 | 1 | 3 | ||
1.393 | 1 | 4 | ||
1.393 | 1 | 5 |