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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 | -1707.800796 |
| Energy at 298.15K | -1707.804186 |
| HF Energy | -1707.047946 |
| Nuclear repulsion energy | 434.697671 |
| 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 | 2281 | 2197 | ||||
| 2 | A1 | 939 | 905 | ||||
| 3 | A1 | 892 | 859 | ||||
| 4 | A1 | 426 | 411 | ||||
| 5 | A1 | 280 | 270 | ||||
| 6 | A2 | 190 | 183 | ||||
| 7 | E | 2303 | 2218 | ||||
| 7 | E | 2303 | 2218 | ||||
| 8 | E | 945 | 910 | ||||
| 8 | E | 945 | 910 | ||||
| 9 | E | 776 | 748 | ||||
| 9 | E | 776 | 748 | ||||
| 10 | E | 620 | 597 | ||||
| 10 | E | 620 | 597 | ||||
| 11 | E | 274 | 264 | ||||
| 11 | E | 274 | 264 | ||||
| 12 | E | 159 | 153 | ||||
| 12 | E | 159 | 153 |
| A | B | C |
|---|---|---|
| 0.05455 | 0.05399 | 0.05399 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.876 |
| C2 | 0.000 | 0.000 | -0.048 |
| H3 | 0.000 | -1.412 | 2.310 |
| H4 | 1.223 | 0.706 | 2.310 |
| H5 | -1.223 | 0.706 | 2.310 |
| Cl6 | 0.000 | 1.700 | -0.645 |
| Cl7 | 1.472 | -0.850 | -0.645 |
| Cl8 | -1.472 | -0.850 | -0.645 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9241 | 1.4774 | 1.4774 | 1.4774 | 3.0402 | 3.0402 | 3.0402 | C2 | 1.9241 | 2.7488 | 2.7488 | 2.7488 | 1.8013 | 1.8013 | 1.8013 | H3 | 1.4774 | 2.7488 | 2.4457 | 2.4457 | 4.2913 | 3.3490 | 3.3490 | H4 | 1.4774 | 2.7488 | 2.4457 | 2.4457 | 3.3490 | 3.3490 | 4.2913 | H5 | 1.4774 | 2.7488 | 2.4457 | 2.4457 | 3.3490 | 4.2913 | 3.3490 | Cl6 | 3.0402 | 1.8013 | 4.2913 | 3.3490 | 3.3490 | 2.9437 | 2.9437 | Cl7 | 3.0402 | 1.8013 | 3.3490 | 3.3490 | 4.2913 | 2.9437 | 2.9437 | Cl8 | 3.0402 | 1.8013 | 3.3490 | 4.2913 | 3.3490 | 2.9437 | 2.9437 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.347 | Si1 | C2 | Cl7 | 109.347 | |
| Si1 | C2 | Cl8 | 109.347 | C2 | Si1 | H3 | 107.099 | |
| C2 | Si1 | H4 | 107.099 | C2 | Si1 | H5 | 107.099 | |
| H3 | Si1 | H4 | 111.736 | H3 | Si1 | H5 | 111.736 | |
| H4 | Si1 | H5 | 111.736 | Cl6 | C2 | Cl7 | 109.595 | |
| Cl6 | C2 | Cl8 | 109.595 | Cl7 | C2 | Cl8 | 109.595 |