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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 | -1698.983993 |
| Energy at 298.15K | -1698.987083 |
| HF Energy | -1698.636701 |
| Nuclear repulsion energy | 415.909217 |
| 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 | 2187 | 2121 | ||||
| 2 | A1 | 907 | 880 | ||||
| 3 | A1 | 848 | 822 | ||||
| 4 | A1 | 363 | 352 | ||||
| 5 | A1 | 257 | 250 | ||||
| 6 | A2 | 193 | 187 | ||||
| 7 | E | 2209 | 2143 | ||||
| 7 | E | 2209 | 2143 | ||||
| 8 | E | 926 | 898 | ||||
| 8 | E | 926 | 898 | ||||
| 9 | E | 704 | 683 | ||||
| 9 | E | 704 | 683 | ||||
| 10 | E | 584 | 566 | ||||
| 10 | E | 584 | 566 | ||||
| 11 | E | 243 | 236 | ||||
| 11 | E | 243 | 236 | ||||
| 12 | E | 162 | 157 | ||||
| 12 | E | 162 | 157 |
| A | B | C |
|---|---|---|
| 0.04959 | 0.04950 | 0.04950 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.949 |
| C2 | 0.000 | 0.000 | -0.003 |
| H3 | 0.000 | -1.435 | 2.382 |
| H4 | 1.243 | 0.717 | 2.382 |
| H5 | -1.243 | 0.717 | 2.382 |
| Cl6 | 0.000 | 1.784 | -0.675 |
| Cl7 | 1.545 | -0.892 | -0.675 |
| Cl8 | -1.545 | -0.892 | -0.675 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9516 | 1.4988 | 1.4988 | 1.4988 | 3.1721 | 3.1721 | 3.1721 | C2 | 1.9516 | 2.7832 | 2.7832 | 2.7832 | 1.9058 | 1.9058 | 1.9058 | H3 | 1.4988 | 2.7832 | 2.4851 | 2.4851 | 4.4384 | 3.4674 | 3.4674 | H4 | 1.4988 | 2.7832 | 2.4851 | 2.4851 | 3.4674 | 3.4674 | 4.4384 | H5 | 1.4988 | 2.7832 | 2.4851 | 2.4851 | 3.4674 | 4.4384 | 3.4674 | Cl6 | 3.1721 | 1.9058 | 4.4384 | 3.4674 | 3.4674 | 3.0892 | 3.0892 | Cl7 | 3.1721 | 1.9058 | 3.4674 | 3.4674 | 4.4384 | 3.0892 | 3.0892 | Cl8 | 3.1721 | 1.9058 | 3.4674 | 4.4384 | 3.4674 | 3.0892 | 3.0892 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 110.634 | Si1 | C2 | Cl7 | 110.634 | |
| Si1 | C2 | Cl8 | 110.634 | C2 | Si1 | H3 | 106.805 | |
| C2 | Si1 | H4 | 106.805 | C2 | Si1 | H5 | 106.805 | |
| H3 | Si1 | H4 | 112.001 | H3 | Si1 | H5 | 112.001 | |
| H4 | Si1 | H5 | 112.001 | Cl6 | C2 | Cl7 | 108.283 | |
| Cl6 | C2 | Cl8 | 108.283 | Cl7 | C2 | Cl8 | 108.283 |