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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 | -2699.512864 |
| Energy at 298.15K | -2699.516402 |
| HF Energy | -2699.089999 |
| Nuclear repulsion energy | 140.166071 |
| 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' | 1977 | 1830 | 937.53 | |||
| 2 | A' | 600 | 556 | 103.32 | |||
| 3 | A' | 300 | 277 | 63.71 |
| A | B | C |
|---|---|---|
| 2.80035 | 0.12720 | 0.12167 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.486 | -1.340 | 0.000 |
| Br2 | 0.000 | 0.731 | 0.000 |
| O3 | -0.425 | -2.023 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.1271 | 1.1381 | Br2 | 2.1271 | 2.7863 | O3 | 1.1381 | 2.7863 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 113.670 |