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 | -2863.401926 |
Energy at 298.15K | -2863.408031 |
HF Energy | -2863.106420 |
Nuclear repulsion energy | 148.694138 |
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 | 2291 | 2291 | 62.26 | |||
2 | A1 | 935 | 935 | 330.06 | |||
3 | A1 | 423 | 423 | 41.73 | |||
4 | E | 2309 | 2309 | 85.89 | |||
4 | E | 2309 | 2309 | 85.89 | |||
5 | E | 959 | 959 | 58.16 | |||
5 | E | 959 | 959 | 58.16 | |||
6 | E | 638 | 638 | 16.02 | |||
6 | E | 638 | 638 | 16.02 |
A | B | C |
---|---|---|
2.80991 | 0.13873 | 0.13873 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.493 |
Br2 | 0.000 | 0.000 | 0.764 |
H3 | 0.000 | 1.409 | -1.950 |
H4 | 1.220 | -0.704 | -1.950 |
H5 | -1.220 | -0.704 | -1.950 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2573 | 1.4810 | 1.4810 | 1.4810 | Br2 | 2.2573 | 3.0583 | 3.0583 | 3.0583 | H3 | 1.4810 | 3.0583 | 2.4398 | 2.4398 | H4 | 1.4810 | 3.0583 | 2.4398 | 2.4398 | H5 | 1.4810 | 3.0583 | 2.4398 | 2.4398 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 107.982 | Br2 | Si1 | H4 | 107.982 | |
Br2 | Si1 | H5 | 107.982 | H3 | Si1 | H4 | 110.919 | |
H3 | Si1 | H5 | 110.919 | H4 | Si1 | H5 | 110.919 |