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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -2645.945042 |
| Energy at 298.15K | -2645.949031 |
| HF Energy | -2645.456711 |
| Nuclear repulsion energy | 95.006346 |
| 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' | 3868 | 3642 | 83.53 | |||
| 2 | A' | 1232 | 1160 | 50.87 | |||
| 3 | A' | 692 | 651 | 11.19 |
| A | B | C |
|---|---|---|
| 20.77738 | 0.36551 | 0.35919 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.913 | 1.649 | 0.000 |
| O2 | 0.021 | 1.424 | 0.000 |
| Br3 | 0.021 | -0.373 | 0.000 |
| H1 | O2 | Br3 | |
|---|---|---|---|
| H1 | 0.9614 | 2.2273 | O2 | 0.9614 | 1.7963 | Br3 | 2.2273 | 1.7963 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | O2 | Br3 | 103.561 |