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 | -2863.327605 |
Energy at 298.15K | -2863.333710 |
HF Energy | -2863.088464 |
Nuclear repulsion energy | 149.724312 |
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 | 2235 | 2152 | ||||
2 | A1 | 951 | 915 | ||||
3 | A1 | 426 | 411 | ||||
4 | E | 2250 | 2166 | ||||
4 | E | 2250 | 2166 | ||||
5 | E | 951 | 916 | ||||
5 | E | 951 | 916 | ||||
6 | E | 646 | 622 | ||||
6 | E | 646 | 622 |
A | B | C |
---|---|---|
2.81835 | 0.14088 | 0.14088 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.479 |
Br2 | 0.000 | 0.000 | 0.759 |
H3 | 0.000 | 1.407 | -1.947 |
H4 | 1.218 | -0.703 | -1.947 |
H5 | -1.218 | -0.703 | -1.947 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2381 | 1.4822 | 1.4822 | 1.4822 | Br2 | 2.2381 | 3.0495 | 3.0495 | 3.0495 | H3 | 1.4822 | 3.0495 | 2.4362 | 2.4362 | H4 | 1.4822 | 3.0495 | 2.4362 | 2.4362 | H5 | 1.4822 | 3.0495 | 2.4362 | 2.4362 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.391 | Br2 | Si1 | H4 | 108.391 | |
Br2 | Si1 | H5 | 108.391 | H3 | Si1 | H4 | 110.529 | |
H3 | Si1 | H5 | 110.529 | H4 | Si1 | H5 | 110.529 |