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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 | -5159.051916 |
| Energy at 298.15K | |
| HF Energy | -5158.715174 |
| Nuclear repulsion energy | 335.958022 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3245 | 3245 | |||||
| A' | 663 | 663 | |||||
| A' | 510 | 510 | |||||
| A' | 186 | 186 | |||||
| A" | 1256 | 1256 | |||||
| A" | 787 | 787 |
| A | B | C |
|---|---|---|
| 1.20130 | 0.04083 | 0.03953 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.007 | 0.864 | 0.000 |
| H2 | -0.532 | 1.804 | 0.000 |
| Br3 | 0.007 | -0.100 | 1.617 |
| Br4 | 0.007 | -0.100 | -1.617 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0835 | 1.8824 | 1.8824 | H2 | 1.0835 | 2.5554 | 2.5554 | Br3 | 1.8824 | 2.5554 | 3.2337 | Br4 | 1.8824 | 2.5554 | 3.2337 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 116.380 | H2 | C1 | Br4 | 116.380 | |
| Br3 | C1 | Br4 | 118.388 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.245 | |||
| 2 | H | 0.278 | |||
| 3 | Br | -0.016 | |||
| 4 | Br | -0.016 |
| 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> | 217.702 |
|---|---|
| (<r2>)1/2 | 14.755 |