| |
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 | -7764.632904 |
| Energy at 298.15K | -7764.642090 |
| HF Energy | -7763.970295 |
| Nuclear repulsion energy | 810.646897 |
| 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 | 447 | 434 | ||||
| 2 | A1 | 209 | 203 | ||||
| 3 | E | 534 | 518 | ||||
| 3 | E | 534 | 518 | ||||
| 4 | E | 153 | 149 | ||||
| 4 | E | 153 | 149 |
| A | B | C |
|---|---|---|
| 0.04177 | 0.04177 | 0.02127 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.698 |
| Br2 | 0.000 | 1.829 | -0.047 |
| Br3 | 1.584 | -0.915 | -0.047 |
| Br4 | -1.584 | -0.915 | -0.047 |
| N1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| N1 | 1.9753 | 1.9753 | 1.9753 | Br2 | 1.9753 | 3.1687 | 3.1687 | Br3 | 1.9753 | 3.1687 | 3.1687 | Br4 | 1.9753 | 3.1687 | 3.1687 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | Br3 | 106.663 | Br2 | N1 | Br4 | 106.663 | |
| Br3 | N1 | Br4 | 106.663 |