Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/cc-pVTZ
16 | ||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.596 | 0.187 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.411 |
Highest value | ClOO | chloroperoxy radical | 2.294 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.696 | 1 | 2 |
ClO | Monochlorine monoxide | 1.572 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.477 | 1 | 2 |
HOCl | hypochlorous acid | 1.685 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.569 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.685 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.690 | 1 | 2 |
1.690 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.574 | 1 | 2 |
1.574 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.294 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.746 | 1 | 2 |
FClO | chlorosyl fluoride | 1.487 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.668 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.684 | 1 | 3 |
HOClO | Chlorous acid | 1.690 | 1 | 2 |
1.505 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.685 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.721 | 1 | 3 |
1.721 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.430 | 1 | 3 |
1.430 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.704 | 1 | 2 |
HClO3 | Chloric Acid | 1.691 | 1 | 2 |
2.131 | 1 | 3 | ||
1.452 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.413 | 2 | 3 |
1.413 | 2 | 4 | ||
1.413 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.667 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.413 | 1 | 2 |
HClO4 | perchloric acid | 1.415 | 1 | 2 |
1.643 | 1 | 3 | ||
1.424 | 1 | 4 | ||
1.424 | 1 | 5 |