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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 | -3073.069133 |
| Energy at 298.15K | |
| HF Energy | -3072.985986 |
| Nuclear repulsion energy | 222.602843 |
| 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' | 833 | 741 | 15.81 | |||
| 2 | A' | 673 | 599 | 8.43 | |||
| 3 | A' | 256 | 228 | 0.39 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.869 | -0.621 | 0.000 |
| Br2 | 0.000 | 1.068 | 0.000 |
| Cl3 | -0.409 | -1.906 | 0.000 |
| O1 | Br2 | Cl3 | |
|---|---|---|---|
| O1 | 1.8991 | 1.8125 | Br2 | 1.8991 | 3.0022 | Cl3 | 1.8125 | 3.0022 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | O1 | Cl3 | 107.947 |