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/aug-cc-pVTZ
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 | 1.54 | 1.56 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.443 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FO | Oxygen monofluoride | 1.351 |
Highest value | FOOF | Perfluoroperoxide | 1.522 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
FO- | flourine oxide anion | 1.514 | 1 | 2 |
FO | Oxygen monofluoride | 1.351 | 1 | 2 |
HOF | Hypofluorous acid | 1.430 | 1 | 3 |
F2O | Difluorine monoxide | 1.403 | 1 | 2 |
1.403 | 1 | 3 | ||
FOO+ | Fluorine dioxide cation | 1.464 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.440 | 2 | 3 |
FOOF | Perfluoroperoxide | 1.522 | 3 | 4 |
1.522 | 1 | 2 | ||
FONO | Nitrosyl hypofluorite | 1.437 | 1 | 2 |
FNO3 | Fluorine nitrate | 1.406 | 2 | 5 |
CF3OF | Trifluoromethylhypofluorite | 1.423 | 2 | 3 |