| |
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 | -5178.502983 |
| Energy at 298.15K | |
| HF Energy | -5178.165553 |
| Nuclear repulsion energy | 337.912316 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| A' | 3287 | 3287 | |||||
| A' | 646 | 646 | |||||
| A' | 498 | 498 | |||||
| A' | 194 | 194 | |||||
| A" | 1231 | 1231 | |||||
| A" | 772 | 772 |
| A | B | C |
|---|---|---|
| 1.22649 | 0.04126 | 0.03996 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.007 | 0.854 | 0.000 |
| H2 | 0.531 | 1.794 | 0.000 |
| Br3 | -0.007 | -0.099 | 1.608 |
| Br4 | -0.007 | -0.099 | -1.608 |
| C1 | H2 | Br3 | Br4 | |
|---|---|---|---|---|
| C1 | 1.0830 | 1.8693 | 1.8693 | H2 | 1.0830 | 2.5412 | 2.5412 | Br3 | 1.8693 | 2.5412 | 3.2169 | Br4 | 1.8693 | 2.5412 | 3.2169 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H2 | C1 | Br3 | 116.246 | H2 | C1 | Br4 | 116.246 | |
| Br3 | C1 | Br4 | 118.734 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | -0.128 | |||
| 2 | H | 0.252 | |||
| 3 | Br | -0.062 | |||
| 4 | Br | -0.062 |
| 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> | 215.888 |
|---|---|
| (<r2>)1/2 | 14.693 |