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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 | -7763.815328 |
| Energy at 298.15K | |
| HF Energy | -7763.541522 |
| Nuclear repulsion energy | 775.905060 |
| 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 | 356 | 356 | ||||
| 2 | A1 | 187 | 187 | ||||
| 3 | E | 484 | 484 | ||||
| 3 | E | 484 | 484 | ||||
| 4 | E | 130 | 130 | ||||
| 4 | E | 130 | 130 |
| A | B | C |
|---|---|---|
| 0.03843 | 0.03843 | 0.01967 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.819 |
| Br2 | 0.000 | 1.903 | -0.055 |
| Br3 | 1.648 | -0.951 | -0.055 |
| Br4 | -1.648 | -0.951 | -0.055 |
| N1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| N1 | 2.0936 | 2.0936 | 2.0936 | Br2 | 2.0936 | 3.2956 | 3.2956 | Br3 | 2.0936 | 3.2956 | 3.2956 | Br4 | 2.0936 | 3.2956 | 3.2956 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | Br3 | 103.826 | Br2 | N1 | Br4 | 103.826 | |
| Br3 | N1 | Br4 | 103.826 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | N | -0.597 | |||
| 2 | Br | 0.199 | |||
| 3 | Br | 0.199 | |||
| 4 | Br | 0.199 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 422.467 |
|---|---|
| (<r2>)1/2 | 20.554 |