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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 | D2H | 1Ag |
| hartrees | |
|---|---|
| Energy at 0K | -1243.177251 |
| Energy at 298.15K | -1243.178427 |
| HF Energy | -1242.876867 |
| Nuclear repulsion energy | 213.263467 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 280 | 265 | ||||
| 2 | Ag | 251 | 237 | ||||
| 3 | Ag | 132 | 125 | ||||
| 4 | Au | 94 | 88 | ||||
| 5 | Bu | 296 | 280 | ||||
| 6 | Bu | 245 | 231 |
| A | B | C |
|---|---|---|
| 0.13824 | 0.06205 | 0.04283 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Na1 | 0.000 | 1.629 | 0.000 |
| Na2 | 0.000 | -1.629 | 0.000 |
| Cl3 | 1.971 | -0.000 | 0.000 |
| Cl4 | -1.971 | 0.000 | 0.000 |
| Na1 | Na2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| Na1 | 3.2571 | 2.5568 | 2.5565 | Na2 | 3.2571 | 2.5565 | 2.5568 | Cl3 | 2.5568 | 2.5565 | 3.9418 | Cl4 | 2.5565 | 2.5568 | 3.9418 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na1 | Cl2 | Na4 | 50.429 | Na1 | Cl3 | Na4 | 39.565 | |
| Cl2 | Na1 | Cl3 | 50.429 | Cl2 | Na4 | Cl3 | 39.565 |
Electronic state