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/aug-cc-pVTZ
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 |
---|---|
1.575 | 0.162 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.416 |
Highest value | HClO3 | Chloric Acid | 2.138 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.573 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.478 | 1 | 2 |
HOCl | hypochlorous acid | 1.684 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.571 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.573 | 1 | 2 |
1.573 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.482 | 1 | 2 |
1.482 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.489 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.668 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.724 | 1 | 3 |
1.724 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.434 | 1 | 3 |
1.434 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.709 | 1 | 2 |
HClO3 | Chloric Acid | 1.697 | 1 | 2 |
2.138 | 1 | 3 | ||
1.457 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 1.416 | 1 | 2 |
HClO4 | perchloric acid | 1.419 | 1 | 2 |
1.648 | 1 | 3 | ||
1.428 | 1 | 4 | ||
1.428 | 1 | 5 |