Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31G
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0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.530 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FO | Oxygen monofluoride | 1.426 |
Highest value | FOO | Dioxygen monofluoride radical | 1.834 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FO- | flourine oxide anion | 1.579 | 1 | 2 |
FO | Oxygen monofluoride | 1.426 | 1 | 2 |
HOF | Hypofluorous acid | 1.500 | 1 | 3 |
F2O | Difluorine monoxide | 1.477 | 1 | 2 |
1.477 | 1 | 3 | ||
FOO | Dioxygen monofluoride radical | 1.834 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.546 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.491 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.550 | 3 | 4 |
1.550 | 1 | 2 | ||
FONO | Nitrosyl hypofluorite | 1.492 | 1 | 2 |
FNO3 | Fluorine nitrate | 1.471 | 2 | 5 |
CF3OF | Trifluoromethylhypofluorite | 1.495 | 2 | 3 |