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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 | -5183.926719 |
| Energy at 298.15K | |
| HF Energy | -5183.327804 |
| Nuclear repulsion energy | 341.038679 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3271 | 3271 | |||||
| A' | 641 | 641 | |||||
| A' | 347 | 347 | |||||
| A' | 192 | 192 | |||||
| A" | 1210 | 1210 | |||||
| A" | 823 | 823 |
| A | B | C |
|---|---|---|
| 1.30823 | 0.04177 | 0.04050 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.005 | 0.817 | 0.000 |
| H2 | -0.391 | 1.818 | 0.000 |
| Br3 | 0.005 | -0.096 | 1.599 |
| Br4 | 0.005 | -0.096 | -1.599 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0764 | 1.8413 | 1.8413 | H2 | 1.0764 | 2.5253 | 2.5253 | Br3 | 1.8413 | 2.5253 | 3.1978 | Br4 | 1.8413 | 2.5253 | 3.1978 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 117.466 | H2 | C1 | Br4 | 117.466 | |
| Br3 | C1 | Br4 | 120.531 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.120 | |||
| 2 | H | 0.172 | |||
| 3 | Br | -0.026 | |||
| 4 | Br | -0.026 |
| 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> | 213.493 |
|---|---|
| (<r2>)1/2 | 14.611 |