Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-31+G**
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0 | ||||||||||||||||||||||||||||||||||
1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.552 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.382 |
Highest value | HClO3 | Chloric Acid | 2.117 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.729 | 1 | 2 |
ClO | Monochlorine monoxide | 1.619 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.483 | 1 | 2 |
HOCl | hypochlorous acid | 1.667 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.539 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.592 | 1 | 2 |
1.592 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.463 | 1 | 2 |
1.463 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.382 | 1 | 2 |
1.382 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.727 | 1 | 2 |
FClO | chlorosyl fluoride | 1.489 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.660 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.667 | 1 | 3 |
HOClO | Chlorous acid | 1.638 | 1 | 2 |
1.530 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.666 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.676 | 1 | 3 |
1.676 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.419 | 1 | 3 |
1.419 | 1 | 4 | ||
ClO3- | chlorate anion | 1.491 | 1 | 2 |
1.491 | 1 | 3 | ||
1.491 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.678 | 1 | 2 |
HClO3 | Chloric Acid | 1.619 | 1 | 2 |
2.117 | 1 | 3 | ||
1.445 | 1 | 4 | ||
ClONO2 | Chlorine nitrate | 1.666 | 1 | 2 |
ClO4- | perchlorate anion | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
1.452 | 1 | 4 | ||
1.452 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.409 | 1 | 2 |
HClO4 | perchloric acid | 1.407 | 1 | 2 |
1.597 | 1 | 3 | ||
1.416 | 1 | 4 | ||
1.416 | 1 | 5 |