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 | -2862.149920 |
Energy at 298.15K | |
HF Energy | -2861.893416 |
Nuclear repulsion energy | 125.174000 |
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' | 2055 | 1971 | ||||
2 | A' | 783 | 751 | ||||
3 | A' | 411 | 394 |
A | B | C |
---|---|---|
7.47049 | 0.15256 | 0.14950 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.031 | 1.592 | 0.000 |
Br2 | 0.031 | -0.686 | 0.000 |
H3 | -1.496 | 1.720 | 0.000 |
Si1 | Br2 | H3 | |
---|---|---|---|
Si1 | 2.2777 | 1.5320 | Br2 | 2.2777 | 2.8497 | H3 | 1.5320 | 2.8497 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | Si1 | H3 | 94.814 |