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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 | |
B97D3/6-31+G**
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| 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.108 | 0.199 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | NaO | sodium monoxide | 1.866 |
| Highest value | NaO- | sodium oxide anion | 2.686 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| NaO- | sodium oxide anion | 2.686 | 1 | 2 |
| NaO | sodium monoxide | 1.866 | 1 | 2 |
| NaO+ | sodium oxide cation | 1.909 | 1 | 2 |
| NaOH | sodium hydroxide | 1.955 | 1 | 2 |
| Na2O | disodium monoxide | 2.024 | 1 | 2 |
| 2.024 | 1 | 3 | ||
| NaO2 | Sodium superoxide | 2.180 | 1 | 2 |
| 2.180 | 1 | 3 | ||
| NaOCH3 | Sodium methoxide | 1.956 | 1 | 2 |
| Na2CO3 | Sodium Carbonate | 2.172 | 2 | 5 |
| 2.172 | 2 | 6 | ||
| 2.143 | 3 | 5 | ||
| 2.143 | 4 | 6 |