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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -362.754150 |
| Energy at 298.15K | |
| HF Energy | -362.522387 |
| Nuclear repulsion energy | 61.175926 |
| 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 | 1737 | 1689 | 20.06 | |||
| 2 | A1 | 777 | 755 | 136.67 | |||
| 3 | B2 | 200i | 195i | 85.16 |
| A | B | C |
|---|---|---|
| 1.68746 | 0.40117 | 0.32412 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.832 |
| C2 | 0.000 | 0.645 | -0.971 |
| C3 | 0.000 | -0.645 | -0.971 |
| Si1 | C2 | C3 | |
|---|---|---|---|
| Si1 | 1.9155 | 1.9155 | C2 | 1.9155 | 1.2903 | C3 | 1.9155 | 1.2903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | Si1 | C3 | 39.366 |