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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 | -2699.858670 |
| Energy at 298.15K | -2699.862209 |
| HF Energy | -2699.281007 |
| Nuclear repulsion energy | 142.492025 |
| 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' | 1889 | 1790 | 736.22 | |||
| 2 | A' | 596 | 565 | 75.39 | |||
| 3 | A' | 298 | 282 | 55.41 |
| A | B | C |
|---|---|---|
| 2.82473 | 0.13216 | 0.12625 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.484 | -1.304 | 0.000 |
| Br2 | 0.000 | 0.716 | 0.000 |
| O3 | -0.423 | -1.992 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.0769 | 1.1390 | Br2 | 2.0769 | 2.7412 | O3 | 1.1390 | 2.7412 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 113.722 |