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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 | -7764.608007 |
| Energy at 298.15K | |
| HF Energy | -7764.022394 |
| Nuclear repulsion energy | 813.788408 |
| 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 | 461 | 442 | ||||
| 2 | A1 | 210 | 202 | ||||
| 3 | E | 541 | 519 | ||||
| 3 | E | 541 | 519 | ||||
| 4 | E | 154 | 148 | ||||
| 4 | E | 154 | 148 |
| A | B | C |
|---|---|---|
| 0.04212 | 0.04212 | 0.02146 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.706 |
| Br2 | 0.000 | 1.821 | -0.047 |
| Br3 | 1.577 | -0.911 | -0.047 |
| Br4 | -1.577 | -0.911 | -0.047 |
| N1 | Br2 | Br3 | Br4 | |
|---|---|---|---|---|
| N1 | 1.9708 | 1.9708 | 1.9708 | Br2 | 1.9708 | 3.1547 | 3.1547 | Br3 | 1.9708 | 3.1547 | 3.1547 | Br4 | 1.9708 | 3.1547 | 3.1547 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | Br3 | 106.331 | Br2 | N1 | Br4 | 106.331 | |
| Br3 | N1 | Br4 | 106.331 |