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/3-21G
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.722 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO3 | Chloric Acid | 1.490 |
Highest value | HClO3 | Chloric Acid | 2.249 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.794 | 1 | 2 |
ClO | Monochlorine monoxide | 1.736 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.537 | 1 | 2 |
HOCl | hypochlorous acid | 1.818 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.818 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.820 | 1 | 2 |
1.820 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.631 | 1 | 2 |
1.631 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.696 | 1 | 2 |
1.696 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.642 | 1 | 2 |
1.642 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.000 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.902 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.759 | 1 | 3 |
HOClO | Chlorous acid | 1.770 | 1 | 2 |
1.561 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.751 | 1 | 2 |
ClO3- | chlorate anion | 1.706 | 1 | 2 |
1.706 | 1 | 3 | ||
1.706 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.752 | 1 | 2 |
2.249 | 1 | 3 | ||
1.490 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.621 | 2 | 3 |
1.621 | 2 | 4 | ||
1.621 | 2 | 5 | ||
ClO4- | perchlorate anion | 1.650 | 1 | 2 |
1.650 | 1 | 3 | ||
1.650 | 1 | 4 | ||
1.650 | 1 | 5 |