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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 | -2645.547205 |
| Energy at 298.15K | -2645.551175 |
| HF Energy | -2645.259455 |
| Nuclear repulsion energy | 92.643030 |
| 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' | 3839 | 3546 | 81.54 | |||
| 2 | A' | 1269 | 1172 | 52.10 | |||
| 3 | A' | 654 | 604 | 5.30 |
| A | B | C |
|---|---|---|
| 20.24756 | 0.34681 | 0.34097 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | -0.923 | 1.684 | 0.000 |
| O2 | 0.021 | 1.466 | 0.000 |
| Br3 | 0.021 | -0.383 | 0.000 |
| H1 | O2 | Br3 | |
|---|---|---|---|
| H1 | 0.9695 | 2.2729 | O2 | 0.9695 | 1.8492 | Br3 | 2.2729 | 1.8492 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | O2 | Br3 | 102.999 |