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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1707.270240 |
| Energy at 298.15K | -1707.273230 |
| HF Energy | -1707.001257 |
| Nuclear repulsion energy | 413.921381 |
| 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 | 3079 | 2946 | 0.12 | |||
| 2 | A1 | 1411 | 1350 | 15.25 | |||
| 3 | A1 | 741 | 709 | 58.77 | |||
| 4 | A1 | 385 | 369 | 21.35 | |||
| 5 | A1 | 201 | 192 | 22.39 | |||
| 6 | A2 | 177 | 169 | 0.00 | |||
| 7 | E | 3186 | 3048 | 0.01 | |||
| 7 | E | 3186 | 3048 | 0.01 | |||
| 8 | E | 1513 | 1448 | 8.46 | |||
| 8 | E | 1513 | 1448 | 8.46 | |||
| 9 | E | 935 | 895 | 83.44 | |||
| 9 | E | 935 | 895 | 83.44 | |||
| 10 | E | 519 | 497 | 129.42 | |||
| 10 | E | 519 | 497 | 129.42 | |||
| 11 | E | 198 | 190 | 7.10 | |||
| 11 | E | 198 | 190 | 7.10 | |||
| 12 | E | 135 | 129 | 1.21 | |||
| 12 | E | 135 | 129 | 1.21 |
| A | B | C |
|---|---|---|
| 0.05195 | 0.05195 | 0.03809 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.285 |
| C2 | 0.000 | 0.000 | 2.181 |
| Cl3 | 0.000 | 2.047 | -0.485 |
| Cl4 | 1.772 | -1.023 | -0.485 |
| Cl5 | -1.772 | -1.023 | -0.485 |
| H6 | 0.000 | -1.033 | 2.552 |
| H7 | 0.894 | 0.516 | 2.552 |
| H8 | -0.894 | 0.516 | 2.552 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8968 | 2.1865 | 2.1865 | 2.1865 | 2.4918 | 2.4918 | 2.4918 | C2 | 1.8968 | 3.3612 | 3.3612 | 3.3612 | 1.0972 | 1.0972 | 1.0972 | Cl3 | 2.1865 | 3.3612 | 3.5447 | 3.5447 | 4.3252 | 3.5167 | 3.5167 | Cl4 | 2.1865 | 3.3612 | 3.5447 | 3.5447 | 3.5167 | 3.5167 | 4.3252 | Cl5 | 2.1865 | 3.3612 | 3.5447 | 3.5447 | 3.5167 | 4.3252 | 3.5167 | H6 | 2.4918 | 1.0972 | 4.3252 | 3.5167 | 3.5167 | 1.7885 | 1.7885 | H7 | 2.4918 | 1.0972 | 3.5167 | 3.5167 | 4.3252 | 1.7885 | 1.7885 | H8 | 2.4918 | 1.0972 | 3.5167 | 4.3252 | 3.5167 | 1.7885 | 1.7885 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.764 | Si1 | C2 | H7 | 109.764 | |
| Si1 | C2 | H8 | 109.764 | C2 | Si1 | Cl3 | 110.608 | |
| C2 | Si1 | Cl4 | 110.608 | C2 | Si1 | Cl5 | 110.608 | |
| Cl3 | Si1 | Cl4 | 108.310 | Cl3 | Si1 | Cl5 | 108.310 | |
| Cl4 | Si1 | Cl5 | 108.310 | H6 | C2 | H7 | 109.177 | |
| H6 | C2 | H8 | 109.177 | H7 | C2 | H8 | 109.177 |