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 | -2862.104501 |
Energy at 298.15K | |
HF Energy | -2861.876929 |
Nuclear repulsion energy | 125.861594 |
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' | 1998 | 1923 | ||||
2 | A' | 795 | 766 | ||||
3 | A' | 404 | 389 |
A | B | C |
---|---|---|
7.50758 | 0.15429 | 0.15118 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.030 | 1.583 | 0.000 |
Br2 | 0.030 | -0.682 | 0.000 |
H3 | -1.493 | 1.715 | 0.000 |
Si1 | Br2 | H3 | |
---|---|---|---|
Si1 | 2.2648 | 1.5287 | Br2 | 2.2648 | 2.8396 | H3 | 1.5287 | 2.8396 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 94.948 |