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/aug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.413 | 0.040 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FO | Oxygen monofluoride | 1.341 |
Highest value | FONO | Nitrosyl hypofluorite | 1.481 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FO | Oxygen monofluoride | 1.341 | 1 | 2 |
HOF | Hypofluorous acid | 1.420 | 1 | 3 |
F2O | Difluorine monoxide | 1.394 | 1 | 2 |
1.394 | 1 | 3 | ||
FOO+ | Fluorine dioxide cation | 1.453 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.424 | 2 | 3 |
FONO | Nitrosyl hypofluorite | 1.481 | 1 | 2 |
FNO3 | Fluorine nitrate | 1.395 | 2 | 5 |