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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 | -5183.579143 |
| Energy at 298.15K | |
| HF Energy | -5183.166535 |
| Nuclear repulsion energy | 335.274111 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3222 | 3115 | |||||
| A' | 638 | 617 | |||||
| A' | 491 | 474 | |||||
| A' | 186 | 180 | |||||
| A" | 1184 | 1145 | |||||
| A" | 782 | 756 |
| A | B | C |
|---|---|---|
| 1.24634 | 0.04045 | 0.03921 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.007 | 0.844 | 0.000 |
| H2 | -0.538 | 1.795 | 0.000 |
| Br3 | 0.007 | -0.098 | 1.625 |
| Br4 | 0.007 | -0.098 | -1.625 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0966 | 1.8777 | 1.8777 | H2 | 1.0966 | 2.5535 | 2.5535 | Br3 | 1.8777 | 2.5535 | 3.2492 | Br4 | 1.8777 | 2.5535 | 3.2492 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 115.797 | H2 | C1 | Br4 | 115.797 | |
| Br3 | C1 | Br4 | 119.814 |