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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 | -1707.624468 |
| Energy at 298.15K | -1707.627904 |
| HF Energy | -1706.941222 |
| Nuclear repulsion energy | 435.538439 |
| 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 | 2292 | 2188 | ||||
| 2 | A1 | 944 | 901 | ||||
| 3 | A1 | 889 | 849 | ||||
| 4 | A1 | 433 | 413 | ||||
| 5 | A1 | 291 | 278 | ||||
| 6 | A2 | 192 | 183 | ||||
| 7 | E | 2318 | 2214 | ||||
| 7 | E | 2318 | 2214 | ||||
| 8 | E | 953 | 910 | ||||
| 8 | E | 953 | 910 | ||||
| 9 | E | 785 | 749 | ||||
| 9 | E | 785 | 749 | ||||
| 10 | E | 621 | 593 | ||||
| 10 | E | 621 | 593 | ||||
| 11 | E | 281 | 268 | ||||
| 11 | E | 281 | 268 | ||||
| 12 | E | 172 | 165 | ||||
| 12 | E | 172 | 165 |
| A | B | C |
|---|---|---|
| 0.05513 | 0.05404 | 0.05404 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.883 |
| C2 | 0.000 | 0.000 | -0.046 |
| H3 | 0.000 | -1.418 | 2.324 |
| H4 | 1.228 | 0.709 | 2.324 |
| H5 | -1.228 | 0.709 | 2.324 |
| Cl6 | 0.000 | 1.690 | -0.648 |
| Cl7 | 1.464 | -0.845 | -0.648 |
| Cl8 | -1.464 | -0.845 | -0.648 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9285 | 1.4855 | 1.4855 | 1.4855 | 3.0434 | 3.0434 | 3.0434 | C2 | 1.9285 | 2.7617 | 2.7617 | 2.7617 | 1.7944 | 1.7944 | 1.7944 | H3 | 1.4855 | 2.7617 | 2.4569 | 2.4569 | 4.3008 | 3.3621 | 3.3621 | H4 | 1.4855 | 2.7617 | 2.4569 | 2.4569 | 3.3621 | 3.3621 | 4.3008 | H5 | 1.4855 | 2.7617 | 2.4569 | 2.4569 | 3.3621 | 4.3008 | 3.3621 | Cl6 | 3.0434 | 1.7944 | 4.3008 | 3.3621 | 3.3621 | 2.9276 | 2.9276 | Cl7 | 3.0434 | 1.7944 | 3.3621 | 3.3621 | 4.3008 | 2.9276 | 2.9276 | Cl8 | 3.0434 | 1.7944 | 3.3621 | 4.3008 | 3.3621 | 2.9276 | 2.9276 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.614 | Si1 | C2 | Cl7 | 109.614 | |
| Si1 | C2 | Cl8 | 109.614 | C2 | Si1 | H3 | 107.273 | |
| C2 | Si1 | H4 | 107.273 | C2 | Si1 | H5 | 107.273 | |
| H3 | Si1 | H4 | 111.577 | H3 | Si1 | H5 | 111.577 | |
| H4 | Si1 | H5 | 111.577 | Cl6 | C2 | Cl7 | 109.328 | |
| Cl6 | C2 | Cl8 | 109.328 | Cl7 | C2 | Cl8 | 109.328 |