| |
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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -2648.127033 |
| Energy at 298.15K | -2648.130957 |
| HF Energy | -2647.766077 |
| Nuclear repulsion energy | 91.438205 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3825 | 3709 | ||||
| 2 | A' | 1159 | 1124 | ||||
| 3 | A' | 582 | 564 |
| A | B | C |
|---|---|---|
| 20.04193 | 0.33713 | 0.33155 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.927 | 1.673 | 0.000 |
| O2 | 0.022 | 1.490 | 0.000 |
| Br3 | 0.022 | -0.388 | 0.000 |
| H1 | O2 | Br3 | |
|---|---|---|---|
| H1 | 0.9657 | 2.2691 | O2 | 0.9657 | 1.8781 | Br3 | 2.2691 | 1.8781 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | O2 | Br3 | 100.944 |