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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 | -2702.117827 |
| Energy at 298.15K | -2702.121282 |
| HF Energy | -2701.602360 |
| Nuclear repulsion energy | 134.972365 |
| 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' | 1916 | 1821 | 526.99 | |||
| 2 | A' | 531 | 504 | 52.59 | |||
| 3 | A' | 263 | 250 | 36.39 |
| A | B | C |
|---|---|---|
| 2.83935 | 0.11592 | 0.11138 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.482 | -1.418 | 0.000 |
| Br2 | 0.000 | 0.766 | 0.000 |
| O3 | -0.422 | -2.111 | 0.000 |
| N1 | Br2 | O3 | |
|---|---|---|---|
| N1 | 2.2361 | 1.1386 | Br2 | 2.2361 | 2.9073 | O3 | 1.1386 | 2.9073 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Br2 | N1 | O3 | 115.049 |