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=FULL/6-31G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.02 | 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.085 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Na2O | disodium monoxide | 2.026 |
Highest value | NaO2 | Sodium superoxide | 2.152 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NaO | sodium monoxide | 2.068 | 1 | 2 |
Na2O | disodium monoxide | 2.026 | 1 | 2 |
2.026 | 1 | 3 | ||
NaO2 | Sodium superoxide | 2.152 | 1 | 2 |
2.152 | 1 | 3 |