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 | -2863.413302 |
Energy at 298.15K | -2863.419392 |
HF Energy | -2863.106398 |
Nuclear repulsion energy | 148.504976 |
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 | 2273 | 2217 | ||||
2 | A1 | 927 | 904 | ||||
3 | A1 | 419 | 409 | ||||
4 | E | 2293 | 2236 | ||||
4 | E | 2293 | 2236 | ||||
5 | E | 951 | 927 | ||||
5 | E | 951 | 927 | ||||
6 | E | 632 | 616 | ||||
6 | E | 632 | 616 |
A | B | C |
---|---|---|
2.80321 | 0.13838 | 0.13838 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.495 |
Br2 | 0.000 | 0.000 | 0.765 |
H3 | 0.000 | 1.410 | -1.953 |
H4 | 1.221 | -0.705 | -1.953 |
H5 | -1.221 | -0.705 | -1.953 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2601 | 1.4830 | 1.4830 | 1.4830 | Br2 | 2.2601 | 3.0626 | 3.0626 | 3.0626 | H3 | 1.4830 | 3.0626 | 2.4427 | 2.4427 | H4 | 1.4830 | 3.0626 | 2.4427 | 2.4427 | H5 | 1.4830 | 3.0626 | 2.4427 | 2.4427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.008 | Br2 | Si1 | H4 | 108.008 | |
Br2 | Si1 | H5 | 108.008 | H3 | Si1 | H4 | 110.894 | |
H3 | Si1 | H5 | 110.894 | H4 | Si1 | H5 | 110.894 |