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 | -2860.897304 |
Energy at 298.15K | -2860.903445 |
HF Energy | -2860.612670 |
Nuclear repulsion energy | 150.213414 |
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 | 2328 | 2328 | ||||
2 | A1 | 977 | 977 | ||||
3 | A1 | 440 | 440 | ||||
4 | E | 2348 | 2348 | ||||
4 | E | 2348 | 2348 | ||||
5 | E | 983 | 983 | ||||
5 | E | 983 | 983 | ||||
6 | E | 651 | 651 | ||||
6 | E | 651 | 651 |
A | B | C |
---|---|---|
2.86588 | 0.14163 | 0.14163 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | -1.476 |
Br2 | 0.000 | 0.000 | 0.757 |
H3 | 0.000 | 1.395 | -1.940 |
H4 | 1.208 | -0.697 | -1.940 |
H5 | -1.208 | -0.697 | -1.940 |
Si1 | Br2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Si1 | 2.2328 | 1.4698 | 1.4698 | 1.4698 | Br2 | 2.2328 | 3.0357 | 3.0357 | 3.0357 | H3 | 1.4698 | 3.0357 | 2.4159 | 2.4159 | H4 | 1.4698 | 3.0357 | 2.4159 | 2.4159 | H5 | 1.4698 | 3.0357 | 2.4159 | 2.4159 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 108.383 | Br2 | Si1 | H4 | 108.383 | |
Br2 | Si1 | H5 | 108.383 | H3 | Si1 | H4 | 110.537 | |
H3 | Si1 | H5 | 110.537 | H4 | Si1 | H5 | 110.537 |