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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2862.344404 |
Energy at 298.15K | |
HF Energy | -2861.983686 |
Nuclear repulsion energy | 126.402956 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2062 | 1984 | 239.79 | |||
2 | A' | 785 | 756 | 46.94 | |||
3 | A' | 413 | 397 | 71.06 |
A | B | C |
---|---|---|
7.57577 | 0.15561 | 0.15247 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | 1.577 | 0.000 |
Br2 | 0.030 | -0.679 | 0.000 |
H3 | -1.485 | 1.695 | 0.000 |
Si1 | Br2 | H3 | |
---|---|---|---|
Si1 | 2.2556 | 1.5204 | Br2 | 2.2556 | 2.8169 | H3 | 1.5204 | 2.8169 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 94.475 |