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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -5178.599917 |
| Energy at 298.15K | |
| HF Energy | -5178.170418 |
| Nuclear repulsion energy | 336.757529 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3243 | 3119 | |||||
| A' | 642 | 617 | |||||
| A' | 500 | 481 | |||||
| A' | 191 | 184 | |||||
| A" | 1214 | 1168 | |||||
| A" | 761 | 732 |
| A | B | C |
|---|---|---|
| 1.21525 | 0.04099 | 0.03970 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.007 | 0.858 | 0.000 |
| H2 | -0.545 | 1.794 | 0.000 |
| Br3 | 0.007 | -0.099 | 1.614 |
| Br4 | 0.007 | -0.099 | -1.614 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0861 | 1.8765 | 1.8765 | H2 | 1.0861 | 2.5481 | 2.5481 | Br3 | 1.8765 | 2.5481 | 3.2274 | Br4 | 1.8765 | 2.5481 | 3.2274 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 116.079 | H2 | C1 | Br4 | 116.079 | |
| Br3 | C1 | Br4 | 118.626 |