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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 | -2702.396024 |
| Energy at 298.15K | -2702.399558 |
| HF Energy | -2701.720191 |
| Nuclear repulsion energy | 141.362359 |
| 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' | 1898 | 1816 | 902.19 | |||
| 2 | A' | 589 | 564 | 84.55 | |||
| 3 | A' | 294 | 281 | 57.57 |
| A | B | C |
|---|---|---|
| 2.86254 | 0.12932 | 0.12373 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.480 | -1.326 | 0.000 |
| Br2 | 0.000 | 0.724 | 0.000 |
| O3 | -0.420 | -2.009 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.1055 | 1.1307 | Br2 | 2.1055 | 2.7655 | O3 | 1.1307 | 2.7655 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 113.998 |