| |
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 | -2702.319172 |
| Energy at 298.15K | -2702.314734 |
| HF Energy | -2699.092147 |
| Nuclear repulsion energy | 142.364960 |
| 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' | 2121 | 1998 | 1501.05 | |||
| 2 | A' | 627 | 591 | 168.32 | |||
| 3 | A' | 288 | 271 | 138.11 |
| A | B | C |
|---|---|---|
| 2.74680 | 0.11857 | 0.11366 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.490 | -1.392 | 0.000 |
| Br2 | 0.000 | 0.757 | 0.000 |
| O3 | -0.429 | -2.093 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.2042 | 1.1558 | Br2 | 2.2042 | 2.8821 | O3 | 1.1558 | 2.8821 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 113.488 |