| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
B97D3/6-311+G(3df,2p)
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||||
| 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | 3.80 | 4.00 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.177 | 0.432 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NaO | sodium monoxide | 1.860 |
| Highest value | NaO- | sodium oxide anion | 3.625 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NaO- | sodium oxide anion | 3.625 | 1 | 2 |
| NaO | sodium monoxide | 1.860 | 1 | 2 |
| NaO+ | sodium oxide cation | 1.909 | 1 | 2 |
| NaOH | sodium hydroxide | 1.950 | 1 | 2 |
| Na2O | disodium monoxide | 2.019 | 1 | 2 |
| 2.019 | 1 | 3 | ||
| NaO2 | Sodium superoxide | 2.169 | 1 | 2 |
| 2.169 | 1 | 3 | ||
| NaOCH3 | Sodium methoxide | 1.950 | 1 | 2 |
| Na2CO3 | Sodium Carbonate | 2.172 | 2 | 5 |
| 2.172 | 2 | 6 | ||
| 2.141 | 3 | 5 | ||
| 2.141 | 4 | 6 |