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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -7742.813854 |
Energy at 298.15K | -7742.822205 |
HF Energy | -7742.030707 |
Nuclear repulsion energy | 733.559712 |
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' | 282 | 271 | ||||
2 | A2" | 389 | 374 | ||||
3 | E' | 817 | 787 | ||||
3 | E' | 817 | 787 | ||||
4 | E' | 155 | 150 | ||||
4 | E' | 155 | 149 |
A | B | C |
---|---|---|
0.03906 | 0.03906 | 0.01953 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.000 |
Br2 | 0.000 | 1.909 | 0.000 |
Br3 | 1.653 | -0.955 | 0.000 |
Br4 | -1.653 | -0.955 | 0.000 |
B1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
B1 | 1.9093 | 1.9093 | 1.9093 | Br2 | 1.9093 | 3.3070 | 3.3070 | Br3 | 1.9093 | 3.3070 | 3.3070 | Br4 | 1.9093 | 3.3070 | 3.3070 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | B1 | Br3 | 120.000 | Br2 | B1 | Br4 | 120.000 | |
Br3 | B1 | Br4 | 120.000 |