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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 | -7772.682228 |
| Energy at 298.15K | -7772.691499 |
| HF Energy | -7771.719662 |
| Nuclear repulsion energy | 823.764902 |
| 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 | 443 | 420 | ||||
| 2 | A1 | 213 | 202 | ||||
| 3 | E | 582 | 552 | ||||
| 3 | E | 582 | 552 | ||||
| 4 | E | 151 | 143 | ||||
| 4 | E | 151 | 143 |
| A | B | C |
|---|---|---|
| 0.04305 | 0.04305 | 0.02188 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.648 |
| Br2 | 0.000 | 1.804 | -0.043 |
| Br3 | 1.562 | -0.902 | -0.043 |
| Br4 | -1.562 | -0.902 | -0.043 |
| N1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| N1 | 1.9317 | 1.9317 | 1.9317 | Br2 | 1.9317 | 3.1245 | 3.1245 | Br3 | 1.9317 | 3.1245 | 3.1245 | Br4 | 1.9317 | 3.1245 | 3.1245 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | Br3 | 107.946 | Br2 | N1 | Br4 | 107.946 | |
| Br3 | N1 | Br4 | 107.946 |