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/aug-cc-pVDZ
14 | ||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.557 | 0.136 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.398 |
Highest value | HClO3 | Chloric Acid | 2.110 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.720 | 1 | 2 |
ClO | Monochlorine monoxide | 1.625 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.494 | 1 | 2 |
HOCl | hypochlorous acid | 1.676 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.551 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.675 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.677 | 1 | 2 |
1.677 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.602 | 1 | 2 |
1.602 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.480 | 1 | 2 |
1.480 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.398 | 1 | 2 |
1.398 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.740 | 1 | 2 |
FClO | chlorosyl fluoride | 1.502 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.669 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.675 | 1 | 3 |
HOClO | Chlorous acid | 1.647 | 1 | 2 |
1.544 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.685 | 1 | 3 |
1.685 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.436 | 1 | 3 |
1.436 | 1 | 4 | ||
ClO3- | chlorate anion | 1.510 | 1 | 2 |
1.510 | 1 | 3 | ||
1.510 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.685 | 1 | 2 |
HClO3 | Chloric Acid | 1.632 | 1 | 2 |
2.110 | 1 | 3 | ||
1.465 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.418 | 2 | 3 |
1.418 | 2 | 4 | ||
1.418 | 2 | 5 | ||
ClO4- | perchlorate anion | 1.469 | 1 | 2 |
1.469 | 1 | 3 | ||
1.469 | 1 | 4 | ||
1.469 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.424 | 1 | 2 |
HClO4 | perchloric acid | 1.424 | 1 | 2 |
1.611 | 1 | 3 | ||
1.434 | 1 | 4 | ||
1.434 | 1 | 5 |