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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 | -2702.101684 |
| Energy at 298.15K | -2702.105186 |
| HF Energy | -2701.601282 |
| Nuclear repulsion energy | 138.187775 |
| 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' | 1911 | 1810 | 871.55 | |||
| 2 | A' | 566 | 536 | 72.82 | |||
| 3 | A' | 281 | 266 | 42.68 |
| A | B | C |
|---|---|---|
| 2.78147 | 0.12308 | 0.11786 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.487 | -1.369 | 0.000 |
| Br2 | 0.000 | 0.743 | 0.000 |
| O3 | -0.426 | -2.053 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.1674 | 1.1408 | Br2 | 2.1674 | 2.8280 | O3 | 1.1408 | 2.8280 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 113.837 |