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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 | -1707.930905 |
| Energy at 298.15K | -1707.934133 |
| HF Energy | -1707.245423 |
| Nuclear repulsion energy | 433.307559 |
| 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 | 3069 | 2943 | 0.07 | |||
| 2 | A1 | 1280 | 1228 | 19.18 | |||
| 3 | A1 | 765 | 734 | 63.07 | |||
| 4 | A1 | 441 | 423 | 18.38 | |||
| 5 | A1 | 225 | 216 | 11.62 | |||
| 6 | A2 | 198 | 190 | 0.00 | |||
| 7 | E | 3180 | 3050 | 0.26 | |||
| 7 | E | 3180 | 3050 | 0.26 | |||
| 8 | E | 1438 | 1379 | 2.73 | |||
| 8 | E | 1438 | 1379 | 2.73 | |||
| 9 | E | 826 | 792 | 69.41 | |||
| 9 | E | 826 | 792 | 69.41 | |||
| 10 | E | 573 | 549 | 144.51 | |||
| 10 | E | 573 | 549 | 144.51 | |||
| 11 | E | 209 | 201 | 3.79 | |||
| 11 | E | 209 | 201 | 3.79 | |||
| 12 | E | 148 | 142 | 0.46 | |||
| 12 | E | 148 | 142 | 0.46 |
| A | B | C |
|---|---|---|
| 0.05682 | 0.05682 | 0.04232 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.266 |
| C2 | 0.000 | 0.000 | 2.123 |
| Cl3 | 0.000 | 1.941 | -0.470 |
| Cl4 | 1.681 | -0.970 | -0.470 |
| Cl5 | -1.681 | -0.970 | -0.470 |
| H6 | 0.000 | -1.036 | 2.495 |
| H7 | 0.897 | 0.518 | 2.495 |
| H8 | -0.897 | 0.518 | 2.495 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8565 | 2.0756 | 2.0756 | 2.0756 | 2.4581 | 2.4581 | 2.4581 | C2 | 1.8565 | 3.2383 | 3.2383 | 3.2383 | 1.1010 | 1.1010 | 1.1010 | Cl3 | 2.0756 | 3.2383 | 3.3615 | 3.3615 | 4.2014 | 3.4088 | 3.4088 | Cl4 | 2.0756 | 3.2383 | 3.3615 | 3.3615 | 3.4088 | 3.4088 | 4.2014 | Cl5 | 2.0756 | 3.2383 | 3.3615 | 3.3615 | 3.4088 | 4.2014 | 3.4088 | H6 | 2.4581 | 1.1010 | 4.2014 | 3.4088 | 3.4088 | 1.7945 | 1.7945 | H7 | 2.4581 | 1.1010 | 3.4088 | 3.4088 | 4.2014 | 1.7945 | 1.7945 | H8 | 2.4581 | 1.1010 | 3.4088 | 4.2014 | 3.4088 | 1.7945 | 1.7945 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.781 | Si1 | C2 | H7 | 109.781 | |
| Si1 | C2 | H8 | 109.781 | C2 | Si1 | Cl3 | 110.765 | |
| C2 | Si1 | Cl4 | 110.765 | C2 | Si1 | Cl5 | 110.765 | |
| Cl3 | Si1 | Cl4 | 108.147 | Cl3 | Si1 | Cl5 | 108.147 | |
| Cl4 | Si1 | Cl5 | 108.147 | H6 | C2 | H7 | 109.160 | |
| H6 | C2 | H8 | 109.160 | H7 | C2 | H8 | 109.160 |