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/STO-3G
8 | |||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.101 | 0.233 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2F2 | Hydrogen fluoride dimer | 0.953 |
Highest value | H2F2 | Hydrogen fluoride dimer | 1.620 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.597 | 1 | 2 |
HF | Hydrogen fluoride | 0.955 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.034 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.955 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 0.973 | 1 | 2 |
0.973 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.111 | 1 | 2 |
1.111 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.978 | 2 | 3 |
H2F2 | Hydrogen fluoride dimer | 0.954 | 1 | 4 |
1.620 | 1 | 2 | ||
0.953 | 2 | 3 |