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 | -2702.518351 |
Energy at 298.15K | -2702.521857 |
HF Energy | -2701.718362 |
Nuclear repulsion energy | 140.298342 |
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' | 1824 | 1758 | ||||
2 | A' | 565 | 544 | ||||
3 | A' | 285 | 274 |
A | B | C |
---|---|---|
2.85484 | 0.12717 | 0.12175 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.481 | -1.332 | 0.000 |
Br2 | 0.000 | 0.730 | 0.000 |
O3 | -0.421 | -2.029 | 0.000 |
N1 | Br2 | O3 | |
---|---|---|---|
N1 | 2.1179 | 1.1399 | Br2 | 2.1179 | 2.7910 | O3 | 1.1399 | 2.7910 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | O3 | 114.536 |