Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVTZ
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 |
---|---|
1.645 | 0.177 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.444 |
Highest value | HClO3 | Chloric Acid | 2.219 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.595 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.507 | 1 | 2 |
HOCl | hypochlorous acid | 1.719 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.607 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.720 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.728 | 1 | 2 |
1.728 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.519 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.686 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.721 | 1 | 3 |
HOClO | Chlorous acid | 1.757 | 1 | 2 |
1.536 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.890 | 1 | 3 |
1.890 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.467 | 1 | 3 |
1.467 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.891 | 1 | 2 |
HClO3 | Chloric Acid | 1.798 | 1 | 2 |
2.219 | 1 | 3 | ||
1.485 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.444 | 1 | 2 |
HClO4 | perchloric acid | 1.448 | 1 | 2 |
1.723 | 1 | 3 | ||
1.458 | 1 | 4 | ||
1.458 | 1 | 5 |