| |
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 | -2689.072494 |
| Energy at 298.15K | -2689.076034 |
| HF Energy | -2688.721460 |
| Nuclear repulsion energy | 140.402583 |
| 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' | 1535 | 1429 | 575.84 | |||
| 2 | A' | 599 | 557 | 104.89 | |||
| 3 | A' | 305 | 284 | 55.44 |
| A | B | C |
|---|---|---|
| 2.65281 | 0.12914 | 0.12315 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.500 | -1.309 | 0.000 |
| Br2 | 0.000 | 0.724 | 0.000 |
| O3 | -0.437 | -2.022 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.0933 | 1.1772 | Br2 | 2.0933 | 2.7801 | O3 | 1.1772 | 2.7801 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 113.449 |