Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
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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 |
---|---|
1.576 | 0.180 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO2F | Chloryl fluoride | 1.422 |
Highest value | HClO3 | Chloric Acid | 2.160 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.564 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.471 | 1 | 2 |
HOCl | hypochlorous acid | 1.684 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.569 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.562 | 1 | 2 |
1.562 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.480 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.663 | 1 | 2 |
ClO2F | Chloryl fluoride | 1.422 | 1 | 3 |
1.422 | 1 | 4 | ||
HClO3 | Chloric Acid | 1.707 | 1 | 2 |
2.160 | 1 | 3 | ||
1.441 | 1 | 4 |