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 | -2861.179439 |
Energy at 298.15K | -2861.185616 |
HF Energy | -2860.780644 |
Nuclear repulsion energy | 152.446564 |
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 | 2333 | 2333 | 56.93 | |||
2 | A1 | 982 | 982 | 325.39 | |||
3 | A1 | 458 | 458 | 38.69 | |||
4 | E | 2346 | 2346 | 84.82 | |||
4 | E | 2346 | 2346 | 84.82 | |||
5 | E | 988 | 988 | 54.99 | |||
5 | E | 988 | 988 | 54.99 | |||
6 | E | 666 | 666 | 19.15 | |||
6 | E | 666 | 666 | 19.15 |
A | B | C |
---|---|---|
2.88264 | 0.14630 | 0.14630 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.449 |
Br2 | 0.000 | 0.000 | 0.745 |
H3 | 0.000 | 1.391 | -1.922 |
H4 | 1.204 | -0.695 | -1.922 |
H5 | -1.204 | -0.695 | -1.922 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.1940 | 1.4689 | 1.4689 | 1.4689 | Br2 | 2.1940 | 3.0077 | 3.0077 | 3.0077 | H3 | 1.4689 | 3.0077 | 2.4089 | 2.4089 | H4 | 1.4689 | 3.0077 | 2.4089 | 2.4089 | H5 | 1.4689 | 3.0077 | 2.4089 | 2.4089 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.777 | Br2 | Si1 | H4 | 108.777 | |
Br2 | Si1 | H5 | 108.777 | H3 | Si1 | H4 | 110.156 | |
H3 | Si1 | H5 | 110.156 | H4 | Si1 | H5 | 110.156 |