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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 trans | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -2763.358537 |
| Energy at 298.15K | -2763.362300 |
| HF Energy | -2762.869957 |
| Nuclear repulsion energy | 214.908956 |
| 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' | 1228 | 1191 | ||||
| 2 | A' | 702 | 681 | ||||
| 3 | A' | 598 | 580 | ||||
| 4 | A' | 309 | 300 | ||||
| 5 | A' | 189 | 183 | ||||
| 6 | A" | 147 | 143 |
| A | B | C |
|---|---|---|
| 1.26277 | 0.06095 | 0.05815 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Br1 | -0.841 | -0.760 | 0.000 |
| O2 | 0.000 | 0.987 | 0.000 |
| N3 | 1.638 | 0.674 | 0.000 |
| O4 | 2.248 | 1.749 | 0.000 |
| Br1 | O2 | N3 | O4 | |
|---|---|---|---|---|
| Br1 | 1.9395 | 2.8641 | 3.9799 | O2 | 1.9395 | 1.6675 | 2.3736 | N3 | 2.8641 | 1.6675 | 1.2359 | O4 | 3.9799 | 2.3736 | 1.2359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br1 | O2 | N3 | 104.879 | O2 | N3 | O4 | 108.770 |