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 | -2863.552852 |
Energy at 298.15K | -2863.558999 |
HF Energy | -2863.198282 |
Nuclear repulsion energy | 150.869470 |
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 | 2310 | 2193 | 63.89 | |||
2 | A1 | 962 | 914 | 343.86 | |||
3 | A1 | 442 | 419 | 44.81 | |||
4 | E | 2324 | 2207 | 96.38 | |||
4 | E | 2324 | 2207 | 96.38 | |||
5 | E | 981 | 932 | 62.75 | |||
5 | E | 981 | 932 | 62.75 | |||
6 | E | 649 | 616 | 18.70 | |||
6 | E | 649 | 616 | 18.70 |
A | B | C |
---|---|---|
2.85375 | 0.14308 | 0.14308 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.468 |
Br2 | 0.000 | 0.000 | 0.753 |
H3 | 0.000 | 1.398 | -1.932 |
H4 | 1.211 | -0.699 | -1.932 |
H5 | -1.211 | -0.699 | -1.932 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2207 | 1.4727 | 1.4727 | 1.4727 | Br2 | 2.2207 | 3.0267 | 3.0267 | 3.0267 | H3 | 1.4727 | 3.0267 | 2.4210 | 2.4210 | H4 | 1.4727 | 3.0267 | 2.4210 | 2.4210 | H5 | 1.4727 | 3.0267 | 2.4210 | 2.4210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.360 | Br2 | Si1 | H4 | 108.360 | |
Br2 | Si1 | H5 | 108.360 | H3 | Si1 | H4 | 110.559 | |
H3 | Si1 | H5 | 110.559 | H4 | Si1 | H5 | 110.559 |