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 | -2863.376434 |
Energy at 298.15K | -2863.382562 |
HF Energy | -2863.102461 |
Nuclear repulsion energy | 149.307606 |
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 | 2297 | 2160 | 58.17 | |||
2 | A1 | 959 | 901 | 358.45 | |||
3 | A1 | 436 | 410 | 41.36 | |||
4 | E | 2314 | 2176 | 97.77 | |||
4 | E | 2314 | 2176 | 97.77 | |||
5 | E | 966 | 909 | 67.56 | |||
5 | E | 966 | 909 | 67.56 | |||
6 | E | 645 | 607 | 22.30 | |||
6 | E | 645 | 607 | 22.30 |
A | B | C |
---|---|---|
2.82102 | 0.14000 | 0.14000 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.484 |
Br2 | 0.000 | 0.000 | 0.761 |
H3 | 0.000 | 1.406 | -1.955 |
H4 | 1.218 | -0.703 | -1.955 |
H5 | -1.218 | -0.703 | -1.955 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2450 | 1.4827 | 1.4827 | 1.4827 | Br2 | 2.2450 | 3.0584 | 3.0584 | 3.0584 | H3 | 1.4827 | 3.0584 | 2.4350 | 2.4350 | H4 | 1.4827 | 3.0584 | 2.4350 | 2.4350 | H5 | 1.4827 | 3.0584 | 2.4350 | 2.4350 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.524 | Br2 | Si1 | H4 | 108.524 | |
Br2 | Si1 | H5 | 108.524 | H3 | Si1 | H4 | 110.401 | |
H3 | Si1 | H5 | 110.401 | H4 | Si1 | H5 | 110.401 |