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 | -2863.597098 |
Energy at 298.15K | -2863.603216 |
HF Energy | -2863.198294 |
Nuclear repulsion energy | 150.270111 |
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 | 2267 | 2210 | ||||
2 | A1 | 945 | 921 | ||||
3 | A1 | 434 | 423 | ||||
4 | E | 2282 | 2224 | ||||
4 | E | 2282 | 2224 | ||||
5 | E | 963 | 939 | ||||
5 | E | 963 | 939 | ||||
6 | E | 639 | 623 | ||||
6 | E | 639 | 623 |
A | B | C |
---|---|---|
2.83712 | 0.14192 | 0.14192 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.474 |
Br2 | 0.000 | 0.000 | 0.756 |
H3 | 0.000 | 1.402 | -1.940 |
H4 | 1.214 | -0.701 | -1.940 |
H5 | -1.214 | -0.701 | -1.940 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2297 | 1.4775 | 1.4775 | 1.4775 | Br2 | 2.2297 | 3.0390 | 3.0390 | 3.0390 | H3 | 1.4775 | 3.0390 | 2.4281 | 2.4281 | H4 | 1.4775 | 3.0390 | 2.4281 | 2.4281 | H5 | 1.4775 | 3.0390 | 2.4281 | 2.4281 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.409 | Br2 | Si1 | H4 | 108.409 | |
Br2 | Si1 | H5 | 108.409 | H3 | Si1 | H4 | 110.512 | |
H3 | Si1 | H5 | 110.512 | H4 | Si1 | H5 | 110.513 |