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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 | D*H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -934.172336 |
| Energy at 298.15K | -934.171839 |
| HF Energy | -933.811872 |
| Nuclear repulsion energy | 81.542342 |
| 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 | 392 | 378 | ||||
| 2 | Σu | 1131 | 1089 | ||||
| 3 | Πu | 247 | 238 | ||||
| 3 | Πu | 247 | 238 |
| B |
|---|
| 0.07275 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Be1 | 0.000 | 0.000 | 0.000 |
| Cl2 | 0.000 | 0.000 | 1.820 |
| Cl3 | 0.000 | 0.000 | -1.820 |
| Be1 | Cl2 | Cl3 | |
|---|---|---|---|
| Be1 | 1.8202 | 1.8202 | Cl2 | 1.8202 | 3.6404 | Cl3 | 1.8202 | 3.6404 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | Be1 | Cl3 | 180.000 |