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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -7734.471779 |
| Energy at 298.15K | -7734.480694 |
| HF Energy | -7734.169346 |
| Nuclear repulsion energy | 771.279671 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 355 | 348 | ||||
| 2 | A1 | 181 | 177 | ||||
| 3 | E | 480 | 470 | ||||
| 3 | E | 480 | 470 | ||||
| 4 | E | 131 | 128 | ||||
| 4 | E | 131 | 128 |
| A | B | C |
|---|---|---|
| 0.03786 | 0.03786 | 0.01930 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.758 |
| Br2 | 0.000 | 1.921 | -0.051 |
| Br3 | 1.663 | -0.960 | -0.051 |
| Br4 | -1.663 | -0.960 | -0.051 |
| N1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| N1 | 2.0838 | 2.0838 | 2.0838 | Br2 | 2.0838 | 3.3265 | 3.3265 | Br3 | 2.0838 | 3.3265 | 3.3266 | Br4 | 2.0838 | 3.3265 | 3.3266 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | Br3 | 105.917 | Br2 | N1 | Br4 | 105.917 | |
| Br3 | N1 | Br4 | 105.917 |