Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/aug-cc-pVTZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.94 | 0.95 | 0.96 | 0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.972 | 0.027 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF- | hydrogen fluoride anion | 0.943 |
Highest value | HF+ | hydrogen fluoride cation | 1.008 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 0.943 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.008 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 0.964 | 2 | 3 |