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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1707.284440 |
| Energy at 298.15K | -1707.287432 |
| HF Energy | -1707.001274 |
| Nuclear repulsion energy | 413.945825 |
| 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 | 3080 | 2926 | 0.14 | |||
| 2 | A1 | 1411 | 1341 | 15.50 | |||
| 3 | A1 | 742 | 705 | 58.90 | |||
| 4 | A1 | 385 | 366 | 21.35 | |||
| 5 | A1 | 201 | 191 | 22.40 | |||
| 6 | A2 | 178 | 169 | 0.00 | |||
| 7 | E | 3187 | 3028 | 0.01 | |||
| 7 | E | 3187 | 3028 | 0.01 | |||
| 8 | E | 1513 | 1438 | 8.41 | |||
| 8 | E | 1513 | 1438 | 8.41 | |||
| 9 | E | 935 | 889 | 83.59 | |||
| 9 | E | 935 | 889 | 83.59 | |||
| 10 | E | 520 | 494 | 129.48 | |||
| 10 | E | 520 | 494 | 129.48 | |||
| 11 | E | 198 | 188 | 7.13 | |||
| 11 | E | 198 | 188 | 7.13 | |||
| 12 | E | 135 | 128 | 1.21 | |||
| 12 | E | 135 | 128 | 1.21 |
| A | B | C |
|---|---|---|
| 0.05196 | 0.05196 | 0.03808 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.285 |
| C2 | 0.000 | 0.000 | 2.181 |
| Cl3 | 0.000 | 2.047 | -0.485 |
| Cl4 | 1.772 | -1.023 | -0.485 |
| Cl5 | -1.772 | -1.023 | -0.485 |
| H6 | 0.000 | -1.033 | 2.551 |
| H7 | 0.894 | 0.516 | 2.551 |
| H8 | -0.894 | 0.516 | 2.551 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8961 | 2.1865 | 2.1865 | 2.1865 | 2.4909 | 2.4909 | 2.4909 | C2 | 1.8961 | 3.3605 | 3.3605 | 3.3605 | 1.0971 | 1.0971 | 1.0971 | Cl3 | 2.1865 | 3.3605 | 3.5449 | 3.5449 | 4.3243 | 3.5157 | 3.5157 | Cl4 | 2.1865 | 3.3605 | 3.5449 | 3.5449 | 3.5157 | 3.5157 | 4.3243 | Cl5 | 2.1865 | 3.3605 | 3.5449 | 3.5449 | 3.5157 | 4.3243 | 3.5157 | H6 | 2.4909 | 1.0971 | 4.3243 | 3.5157 | 3.5157 | 1.7884 | 1.7884 | H7 | 2.4909 | 1.0971 | 3.5157 | 3.5157 | 4.3243 | 1.7884 | 1.7884 | H8 | 2.4909 | 1.0971 | 3.5157 | 4.3243 | 3.5157 | 1.7884 | 1.7884 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.755 | Si1 | C2 | H7 | 109.755 | |
| Si1 | C2 | H8 | 109.755 | C2 | Si1 | Cl3 | 110.602 | |
| C2 | Si1 | Cl4 | 110.602 | C2 | Si1 | Cl5 | 110.602 | |
| Cl3 | Si1 | Cl4 | 108.318 | Cl3 | Si1 | Cl5 | 108.318 | |
| Cl4 | Si1 | Cl5 | 108.318 | H6 | C2 | H7 | 109.186 | |
| H6 | C2 | H8 | 109.186 | H7 | C2 | H8 | 109.186 |