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 | |||||||||||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.373 | 0.142 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FOO+ | Fluorine dioxide cation | 1.129 |
Highest value | O2-- | dioxygen dianion | 1.551 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
O2-- | dioxygen dianion | 1.551 | 1 | 2 |
O2 | Oxygen diatomic | 1.214 | 1 | 2 |
H2O2 | Hydrogen peroxide | 1.453 | 1 | 2 |
H2OO | water oxide | 1.527 | 1 | 2 |
LiO2 | Lithium dioxide | 1.356 | 2 | 3 |
NaO2 | Sodium superoxide | 1.360 | 2 | 3 |
FOO+ | Fluorine dioxide cation | 1.129 | 1 | 2 |
BrOO | Bromine dioxide | 1.253 | 2 | 3 |
CH2O2 | Dioxirane | 1.510 | 4 | 5 |