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 | -2863.365886 |
Energy at 298.15K | -2863.372007 |
HF Energy | -2863.102452 |
Nuclear repulsion energy | 149.055397 |
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 | 2272 | 2174 | 57.41 | |||
2 | A1 | 955 | 914 | 356.09 | |||
3 | A1 | 434 | 415 | 41.44 | |||
4 | E | 2289 | 2189 | 96.85 | |||
4 | E | 2289 | 2189 | 96.85 | |||
5 | E | 962 | 921 | 67.49 | |||
5 | E | 962 | 921 | 67.49 | |||
6 | E | 643 | 615 | 22.01 | |||
6 | E | 643 | 615 | 22.01 |
A | B | C |
---|---|---|
2.81293 | 0.13951 | 0.13951 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.487 |
Br2 | 0.000 | 0.000 | 0.762 |
H3 | 0.000 | 1.408 | -1.957 |
H4 | 1.219 | -0.704 | -1.957 |
H5 | -1.219 | -0.704 | -1.957 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2491 | 1.4844 | 1.4844 | 1.4844 | Br2 | 2.2491 | 3.0625 | 3.0625 | 3.0625 | H3 | 1.4844 | 3.0625 | 2.4385 | 2.4385 | H4 | 1.4844 | 3.0625 | 2.4385 | 2.4385 | H5 | 1.4844 | 3.0625 | 2.4385 | 2.4385 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.480 | Br2 | Si1 | H4 | 108.480 | |
Br2 | Si1 | H5 | 108.480 | H3 | Si1 | H4 | 110.444 | |
H3 | Si1 | H5 | 110.444 | H4 | Si1 | H5 | 110.444 |