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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 | -1707.824626 |
| Energy at 298.15K | -1707.827998 |
| HF Energy | -1707.038147 |
| Nuclear repulsion energy | 432.593312 |
| 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 | 2241 | 2191 | ||||
| 2 | A1 | 921 | 901 | ||||
| 3 | A1 | 870 | 851 | ||||
| 4 | A1 | 422 | 413 | ||||
| 5 | A1 | 282 | 276 | ||||
| 6 | A2 | 198 | 193 | ||||
| 7 | E | 2264 | 2214 | ||||
| 7 | E | 2264 | 2214 | ||||
| 8 | E | 933 | 913 | ||||
| 8 | E | 933 | 913 | ||||
| 9 | E | 755 | 738 | ||||
| 9 | E | 755 | 738 | ||||
| 10 | E | 604 | 591 | ||||
| 10 | E | 604 | 591 | ||||
| 11 | E | 271 | 265 | ||||
| 11 | E | 271 | 265 | ||||
| 12 | E | 165 | 161 | ||||
| 12 | E | 164 | 161 |
| A | B | C |
|---|---|---|
| 0.05433 | 0.05331 | 0.05331 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.896 |
| C2 | 0.000 | 0.000 | -0.044 |
| H3 | 0.000 | -1.425 | 2.328 |
| H4 | 1.234 | 0.712 | 2.328 |
| H5 | -1.234 | 0.712 | 2.328 |
| Cl6 | 0.000 | 1.703 | -0.652 |
| Cl7 | 1.475 | -0.851 | -0.652 |
| Cl8 | -1.475 | -0.851 | -0.652 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9394 | 1.4889 | 1.4889 | 1.4889 | 3.0646 | 3.0646 | 3.0646 | C2 | 1.9394 | 2.7666 | 2.7666 | 2.7666 | 1.8082 | 1.8082 | 1.8082 | H3 | 1.4889 | 2.7666 | 2.4680 | 2.4680 | 4.3200 | 3.3740 | 3.3740 | H4 | 1.4889 | 2.7666 | 2.4680 | 2.4680 | 3.3740 | 3.3740 | 4.3200 | H5 | 1.4889 | 2.7666 | 2.4680 | 2.4680 | 3.3740 | 4.3200 | 3.3740 | Cl6 | 3.0646 | 1.8082 | 4.3200 | 3.3740 | 3.3740 | 2.9491 | 2.9491 | Cl7 | 3.0646 | 1.8082 | 3.3740 | 3.3740 | 4.3200 | 2.9491 | 2.9491 | Cl8 | 3.0646 | 1.8082 | 3.3740 | 4.3200 | 3.3740 | 2.9491 | 2.9491 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.671 | Si1 | C2 | Cl7 | 109.671 | |
| Si1 | C2 | Cl8 | 109.671 | C2 | Si1 | H3 | 106.866 | |
| C2 | Si1 | H4 | 106.866 | C2 | Si1 | H5 | 106.866 | |
| H3 | Si1 | H4 | 111.946 | H3 | Si1 | H5 | 111.946 | |
| H4 | Si1 | H5 | 111.946 | Cl6 | C2 | Cl7 | 109.270 | |
| Cl6 | C2 | Cl8 | 109.270 | Cl7 | C2 | Cl8 | 109.270 |