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 | -7772.691852 |
Energy at 298.15K | -7772.701062 |
HF Energy | -7771.717165 |
Nuclear repulsion energy | 821.444117 |
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 | 423 | 410 | ||||
2 | A1 | 211 | 205 | ||||
3 | E | 558 | 541 | ||||
3 | E | 558 | 541 | ||||
4 | E | 149 | 144 | ||||
4 | E | 149 | 144 |
A | B | C |
---|---|---|
0.04288 | 0.04288 | 0.02182 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.680 |
Br2 | 0.000 | 1.806 | -0.045 |
Br3 | 1.564 | -0.903 | -0.045 |
Br4 | -1.564 | -0.903 | -0.045 |
N1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
N1 | 1.9466 | 1.9466 | 1.9466 | Br2 | 1.9466 | 3.1285 | 3.1285 | Br3 | 1.9466 | 3.1285 | 3.1285 | Br4 | 1.9466 | 3.1285 | 3.1285 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | N1 | Br3 | 106.948 | Br2 | N1 | Br4 | 106.948 | |
Br3 | N1 | Br4 | 106.948 |