Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
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hartrees | |
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Energy at 0K | |
Energy at 298.15K | 0.051710 |
Nuclear repulsion energy | 23.842541 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2465 | 2350 | 22.38 | |||
2 | Σ | 616 | 588 | 0.06 | |||
3 | Π | 441 | 421 | 0.00 | |||
3 | Π | 441 | 421 | 0.00 |
B |
---|
0.14021 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.114 |
N2 | 0.000 | 0.000 | -2.278 |
Br3 | 0.000 | 0.000 | 0.647 |
C1 | N2 | Br3 | |
---|---|---|---|
C1 | 1.1639 | 1.7606 | N2 | 1.1639 | 2.9245 | Br3 | 1.7606 | 2.9245 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | C1 | Br3 | 180.000 |