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 |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7772.463499 |
Energy at 298.15K | -7772.472691 |
HF Energy | -7771.558242 |
Nuclear repulsion energy | 811.986716 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 439 | 423 | ||||
2 | A1 | 204 | 197 | ||||
3 | E | 553 | 532 | ||||
3 | E | 553 | 532 | ||||
4 | E | 145 | 139 | ||||
4 | E | 144 | 139 |
A | B | C |
---|---|---|
0.04181 | 0.04181 | 0.02124 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.648 |
Br2 | 0.000 | 1.831 | -0.043 |
Br3 | 1.586 | -0.915 | -0.043 |
Br4 | -1.586 | -0.915 | -0.043 |
N1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
N1 | 1.9569 | 1.9569 | 1.9569 | Br2 | 1.9569 | 3.1713 | 3.1713 | Br3 | 1.9569 | 3.1713 | 3.1713 | Br4 | 1.9569 | 3.1713 | 3.1713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | Br3 | 108.247 | Br2 | N1 | Br4 | 108.247 | |
Br3 | N1 | Br4 | 108.247 |