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 | -2863.592687 |
Energy at 298.15K | -2863.598812 |
HF Energy | -2863.198951 |
Nuclear repulsion energy | 150.480220 |
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 | 2281 | 2183 | 63.76 | |||
2 | A1 | 947 | 906 | 321.12 | |||
3 | A1 | 436 | 417 | 43.55 | |||
4 | E | 2295 | 2197 | 89.12 | |||
4 | E | 2295 | 2197 | 89.12 | |||
5 | E | 967 | 925 | 56.08 | |||
5 | E | 967 | 925 | 56.08 | |||
6 | E | 641 | 613 | 16.96 | |||
6 | E | 641 | 613 | 16.96 |
A | B | C |
---|---|---|
2.83977 | 0.14233 | 0.14233 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.472 |
Br2 | 0.000 | 0.000 | 0.755 |
H3 | 0.000 | 1.401 | -1.935 |
H4 | 1.213 | -0.701 | -1.935 |
H5 | -1.213 | -0.701 | -1.935 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2267 | 1.4758 | 1.4758 | 1.4758 | Br2 | 2.2267 | 3.0331 | 3.0331 | 3.0331 | H3 | 1.4758 | 3.0331 | 2.4270 | 2.4270 | H4 | 1.4758 | 3.0331 | 2.4270 | 2.4270 | H5 | 1.4758 | 3.0331 | 2.4270 | 2.4270 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.297 | Br2 | Si1 | H4 | 108.297 | |
Br2 | Si1 | H5 | 108.297 | H3 | Si1 | H4 | 110.620 | |
H3 | Si1 | H5 | 110.620 | H4 | Si1 | H5 | 110.620 |