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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 | -5183.541217 |
| Energy at 298.15K | |
| HF Energy | -5183.161465 |
| Nuclear repulsion energy | 337.301179 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3258 | 3258 | |||||
| A' | 642 | 642 | |||||
| A' | 465 | 465 | |||||
| A' | 191 | 191 | |||||
| A" | 1200 | 1200 | |||||
| A" | 801 | 801 |
| A | B | C |
|---|---|---|
| 1.26598 | 0.04092 | 0.03967 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.007 | 0.835 | 0.000 |
| H2 | 0.503 | 1.802 | 0.000 |
| Br3 | -0.007 | -0.097 | 1.615 |
| Br4 | -0.007 | -0.097 | -1.615 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0935 | 1.8648 | 1.8648 | H2 | 1.0935 | 2.5450 | 2.5450 | Br3 | 1.8648 | 2.5450 | 3.2305 | Br4 | 1.8648 | 2.5450 | 3.2305 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 116.247 | H2 | C1 | Br4 | 116.247 | |
| Br3 | C1 | Br4 | 120.030 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.145 | |||
| 2 | H | 0.134 | |||
| 3 | Br | 0.006 | |||
| 4 | Br | 0.006 |
| 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> | 217.291 |
|---|---|
| (<r2>)1/2 | 14.741 |