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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 | yes | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -16.645495 |
| Energy at 298.15K | -16.646760 |
| HF Energy | -16.450568 |
| Nuclear repulsion energy | 5.055936 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 3928 | 3729 | 7.31 | |||
| 2 | Σ | 526 | 499 | 54.13 | |||
| 3 | Π | 304 | 288 | 82.08 | |||
| 3 | Π | 304 | 288 | 82.08 |
| B |
|---|
| 0.40510 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | -1.043 |
| Na2 | 0.000 | 0.000 | 0.941 |
| H3 | 0.000 | 0.000 | -2.012 |
| O1 | Na2 | H3 | |
|---|---|---|---|
| O1 | 1.9837 | 0.9691 | Na2 | 1.9837 | 2.9529 | H3 | 0.9691 | 2.9529 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na2 | O1 | H3 | 180.000 |
Electronic state