Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G**
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.599 | 0.166 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.439 |
Highest value | HClO3 | Chloric Acid | 2.172 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.600 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.496 | 1 | 2 |
HOCl | hypochlorous acid | 1.701 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.586 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.597 | 1 | 2 |
1.597 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.509 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.691 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.763 | 1 | 3 |
1.763 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.454 | 1 | 3 |
1.454 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.745 | 1 | 2 |
HClO3 | Chloric Acid | 1.715 | 1 | 2 |
2.172 | 1 | 3 | ||
1.470 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.439 | 1 | 2 |
HClO4 | perchloric acid | 1.439 | 1 | 2 |
1.672 | 1 | 3 | ||
1.449 | 1 | 4 | ||
1.449 | 1 | 5 |