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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 > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | no | D*H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -398.842909 |
| Energy at 298.15K | -398.837440 |
| HF Energy | -398.485854 |
| Nuclear repulsion energy | 64.159646 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σg | 404 | 380 | 0.00 | |||
| 2 | Σu | 764 | 719 | 203.49 | |||
| 3 | Πu | 49 | 47 | 147.51 | |||
| 3 | Πu | 49 | 47 | 147.51 |
| B |
|---|
| 0.09089 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.000 |
| Na2 | 0.000 | 0.000 | 2.008 |
| Na3 | 0.000 | 0.000 | -2.008 |
| O1 | Na2 | Na3 | |
|---|---|---|---|
| O1 | 2.0084 | 2.0084 | Na2 | 2.0084 | 4.0168 | Na3 | 2.0084 | 4.0168 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na2 | O1 | Na3 | 180.000 |