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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 | -3104.523259 |
| Energy at 298.15K | -3104.526651 |
| HF Energy | -3104.083680 |
| Nuclear repulsion energy | 225.769996 |
| 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' | 698 | 659 | 0.42 | |||
| 2 | A' | 558 | 526 | 0.41 | |||
| 3 | A' | 243 | 229 | 0.26 |
| A | B | C |
|---|---|---|
| 1.17854 | 0.07602 | 0.07141 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 1.013 | 0.000 |
| Br2 | -0.827 | -0.675 | 0.000 |
| Cl3 | 1.703 | 0.914 | 0.000 |
| O1 | Br2 | Cl3 | |
|---|---|---|---|
| O1 | 1.8797 | 1.7056 | Br2 | 1.8797 | 2.9873 | Cl3 | 1.7056 | 2.9873 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | O1 | Cl3 | 112.768 |