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-pVTZ
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.582 | 0.142 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.426 |
Highest value | ClONO | chlorine nitrite | 1.836 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.664 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.487 | 1 | 2 |
DOCl | Hypochlorous acid-d | 1.686 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.577 | 1 | 2 |
1.577 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.432 | 1 | 2 |
1.432 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.811 | 1 | 2 |
FClO | chlorosyl fluoride | 1.497 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.656 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.686 | 1 | 3 |
HOClO | Chlorous acid | 1.707 | 1 | 2 |
1.513 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.816 | 1 | 3 |
1.816 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.446 | 1 | 3 |
1.446 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.836 | 1 | 2 |
HClO3 | Chloric Acid | 1.729 | 1 | 2 |
1.467 | 1 | 3 | ||
1.453 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.426 | 1 | 2 |
HClO4 | perchloric acid | 1.427 | 1 | 2 |
1.666 | 1 | 3 | ||
1.437 | 1 | 4 | ||
1.437 | 1 | 5 |