Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVDZ
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.603 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.460 |
Highest value | ClOO | chloroperoxy radical | 1.948 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.696 | 1 | 2 |
ClO | Monochlorine monoxide | 1.593 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.513 | 1 | 2 |
HOCl | hypochlorous acid | 1.708 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.708 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.716 | 1 | 2 |
1.716 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.616 | 1 | 2 |
1.616 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.534 | 1 | 2 |
1.534 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.948 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.836 | 1 | 2 |
FClO | chlorosyl fluoride | 1.528 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.685 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.708 | 1 | 3 |
HOClO | Chlorous acid | 1.747 | 1 | 2 |
1.546 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.863 | 1 | 3 |
1.863 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.485 | 1 | 3 |
1.485 | 1 | 4 | ||
ClO3- | chlorate anion | 1.551 | 1 | 2 |
1.551 | 1 | 3 | ||
1.551 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.878 | 1 | 2 |
HClO3 | Chloric Acid | 1.774 | 1 | 2 |
1.506 | 1 | 3 | ||
1.493 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.467 | 2 | 3 |
1.467 | 2 | 4 | ||
1.467 | 2 | 5 | ||
ClO4- | perchlorate anion | 1.513 | 1 | 2 |
1.513 | 1 | 3 | ||
1.513 | 1 | 4 | ||
1.513 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.460 | 1 | 2 |
HClO4 | perchloric acid | 1.467 | 1 | 2 |
1.718 | 1 | 3 | ||
1.478 | 1 | 4 | ||
1.478 | 1 | 5 |