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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 | -1708.072134 |
| Energy at 298.15K | -1708.075551 |
| HF Energy | -1707.103117 |
| Nuclear repulsion energy | 436.829116 |
| 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 | 2267 | 2150 | ||||
| 2 | A1 | 941 | 893 | ||||
| 3 | A1 | 889 | 843 | ||||
| 4 | A1 | 430 | 408 | ||||
| 5 | A1 | 281 | 266 | ||||
| 6 | A2 | 207 | 196 | ||||
| 7 | E | 2285 | 2168 | ||||
| 7 | E | 2285 | 2167 | ||||
| 8 | E | 955 | 906 | ||||
| 8 | E | 954 | 905 | ||||
| 9 | E | 775 | 735 | ||||
| 9 | E | 775 | 735 | ||||
| 10 | E | 620 | 588 | ||||
| 10 | E | 619 | 587 | ||||
| 11 | E | 269 | 255 | ||||
| 11 | E | 269 | 255 | ||||
| 12 | E | 159 | 151 | ||||
| 12 | E | 159 | 150 |
| A | B | C |
|---|---|---|
| 0.05529 | 0.05444 | 0.05444 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.872 |
| C2 | 0.000 | 0.000 | -0.047 |
| H3 | 0.000 | -1.411 | 2.312 |
| H4 | 1.222 | 0.706 | 2.312 |
| H5 | -1.222 | 0.706 | 2.312 |
| Cl6 | 0.000 | 1.688 | -0.644 |
| Cl7 | 1.462 | -0.844 | -0.644 |
| Cl8 | -1.462 | -0.844 | -0.644 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9186 | 1.4786 | 1.4786 | 1.4786 | 3.0296 | 3.0297 | 3.0297 | C2 | 1.9186 | 2.7493 | 2.7493 | 2.7493 | 1.7905 | 1.7905 | 1.7905 | H3 | 1.4786 | 2.7493 | 2.4445 | 2.4445 | 4.2834 | 3.3468 | 3.3468 | H4 | 1.4786 | 2.7493 | 2.4445 | 2.4445 | 3.3468 | 3.3468 | 4.2834 | H5 | 1.4786 | 2.7493 | 2.4445 | 2.4445 | 3.3468 | 4.2834 | 3.3468 | Cl6 | 3.0296 | 1.7905 | 4.2834 | 3.3468 | 3.3468 | 2.9235 | 2.9235 | Cl7 | 3.0297 | 1.7905 | 3.3468 | 3.3468 | 4.2834 | 2.9235 | 2.9235 | Cl8 | 3.0297 | 1.7905 | 3.3468 | 4.2834 | 3.3468 | 2.9235 | 2.9235 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.490 | Si1 | C2 | Cl7 | 109.490 | |
| Si1 | C2 | Cl8 | 109.490 | C2 | Si1 | H3 | 107.347 | |
| C2 | Si1 | H4 | 107.347 | C2 | Si1 | H5 | 107.347 | |
| H3 | Si1 | H4 | 111.509 | H3 | Si1 | H5 | 111.509 | |
| H4 | Si1 | H5 | 111.509 | Cl6 | C2 | Cl7 | 109.453 | |
| Cl6 | C2 | Cl8 | 109.453 | Cl7 | C2 | Cl8 | 109.453 |