Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2863.350406 |
Energy at 298.15K | -2863.356544 |
HF Energy | -2863.102455 |
Nuclear repulsion energy | 149.580981 |
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 | 2309 | 2194 | 60.20 | |||
2 | A1 | 965 | 917 | 366.59 | |||
3 | A1 | 439 | 417 | 43.09 | |||
4 | E | 2325 | 2210 | 99.66 | |||
4 | E | 2325 | 2210 | 99.66 | |||
5 | E | 974 | 926 | 69.13 | |||
5 | E | 974 | 926 | 69.13 | |||
6 | E | 648 | 616 | 22.07 | |||
6 | E | 648 | 616 | 22.07 |
A | B | C |
---|---|---|
2.82183 | 0.14056 | 0.14056 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.481 |
Br2 | 0.000 | 0.000 | 0.760 |
H3 | 0.000 | 1.406 | -1.950 |
H4 | 1.217 | -0.703 | -1.950 |
H5 | -1.217 | -0.703 | -1.950 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2405 | 1.4820 | 1.4820 | 1.4820 | Br2 | 2.2405 | 3.0529 | 3.0529 | 3.0529 | H3 | 1.4820 | 3.0529 | 2.4347 | 2.4347 | H4 | 1.4820 | 3.0529 | 2.4347 | 2.4347 | H5 | 1.4820 | 3.0529 | 2.4347 | 2.4347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.471 | Br2 | Si1 | H4 | 108.471 | |
Br2 | Si1 | H5 | 108.471 | H3 | Si1 | H4 | 110.452 | |
H3 | Si1 | H5 | 110.452 | H4 | Si1 | H5 | 110.452 |