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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 | -1708.352486 |
| Energy at 298.15K | -1708.355838 |
| HF Energy | -1707.318910 |
| Nuclear repulsion energy | 440.412209 |
| 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 | 3098 | 2942 | 0.37 | |||
| 2 | A1 | 1300 | 1234 | 26.97 | |||
| 3 | A1 | 784 | 744 | 73.82 | |||
| 4 | A1 | 464 | 441 | 18.61 | |||
| 5 | A1 | 236 | 224 | 11.25 | |||
| 6 | A2 | 196 | 186 | 0.00 | |||
| 7 | E | 3187 | 3025 | 0.11 | |||
| 7 | E | 3187 | 3025 | 0.11 | |||
| 8 | E | 1472 | 1398 | 3.01 | |||
| 8 | E | 1472 | 1398 | 3.01 | |||
| 9 | E | 821 | 779 | 83.69 | |||
| 9 | E | 821 | 779 | 83.69 | |||
| 10 | E | 603 | 572 | 140.27 | |||
| 10 | E | 603 | 572 | 140.27 | |||
| 11 | E | 219 | 208 | 3.77 | |||
| 11 | E | 219 | 208 | 3.77 | |||
| 12 | E | 156 | 148 | 0.39 | |||
| 12 | E | 156 | 148 | 0.39 |
| A | B | C |
|---|---|---|
| 0.05868 | 0.05868 | 0.04372 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.255 |
| C2 | 0.000 | 0.000 | 2.093 |
| Cl3 | 0.000 | 1.909 | -0.461 |
| Cl4 | 1.653 | -0.955 | -0.461 |
| Cl5 | -1.653 | -0.955 | -0.461 |
| H6 | 0.000 | -1.020 | 2.462 |
| H7 | 0.884 | 0.510 | 2.462 |
| H8 | -0.884 | 0.510 | 2.462 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8379 | 2.0391 | 2.0391 | 2.0391 | 2.4316 | 2.4316 | 2.4316 | C2 | 1.8379 | 3.1885 | 3.1885 | 3.1885 | 1.0851 | 1.0851 | 1.0851 | Cl3 | 2.0391 | 3.1885 | 3.3070 | 3.3070 | 4.1384 | 3.3589 | 3.3589 | Cl4 | 2.0391 | 3.1885 | 3.3070 | 3.3070 | 3.3589 | 3.3589 | 4.1384 | Cl5 | 2.0391 | 3.1885 | 3.3070 | 3.3070 | 3.3589 | 4.1384 | 3.3589 | H6 | 2.4316 | 1.0851 | 4.1384 | 3.3589 | 3.3589 | 1.7672 | 1.7672 | H7 | 2.4316 | 1.0851 | 3.3589 | 3.3589 | 4.1384 | 1.7672 | 1.7672 | H8 | 2.4316 | 1.0851 | 3.3589 | 4.1384 | 3.3589 | 1.7672 | 1.7672 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.901 | Si1 | C2 | H7 | 109.901 | |
| Si1 | C2 | H8 | 109.901 | C2 | Si1 | Cl3 | 110.551 | |
| C2 | Si1 | Cl4 | 110.551 | C2 | Si1 | Cl5 | 110.551 | |
| Cl3 | Si1 | Cl4 | 108.370 | Cl3 | Si1 | Cl5 | 108.370 | |
| Cl4 | Si1 | Cl5 | 108.370 | H6 | C2 | H7 | 109.038 | |
| H6 | C2 | H8 | 109.038 | H7 | C2 | H8 | 109.038 |