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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 | -1707.904043 |
| Energy at 298.15K | -1707.907440 |
| HF Energy | -1707.253900 |
| Nuclear repulsion energy | 440.528079 |
| 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 | 3086 | 2933 | 0.14 | |||
| 2 | A1 | 1330 | 1263 | 33.77 | |||
| 3 | A1 | 786 | 746 | 82.02 | |||
| 4 | A1 | 462 | 439 | 22.96 | |||
| 5 | A1 | 243 | 231 | 15.88 | |||
| 6 | A2 | 192 | 182 | 0.00 | |||
| 7 | E | 3189 | 3030 | 0.29 | |||
| 7 | E | 3189 | 3030 | 0.29 | |||
| 8 | E | 1460 | 1388 | 4.45 | |||
| 8 | E | 1460 | 1388 | 4.45 | |||
| 9 | E | 836 | 794 | 93.13 | |||
| 9 | E | 836 | 794 | 93.13 | |||
| 10 | E | 600 | 570 | 165.97 | |||
| 10 | E | 600 | 570 | 165.97 | |||
| 11 | E | 225 | 214 | 5.55 | |||
| 11 | E | 225 | 214 | 5.55 | |||
| 12 | E | 162 | 154 | 0.17 | |||
| 12 | E | 162 | 154 | 0.17 |
| A | B | C |
|---|---|---|
| 0.05875 | 0.05875 | 0.04371 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.249 |
| C2 | 0.000 | 0.000 | 2.089 |
| Cl3 | 0.000 | 1.910 | -0.459 |
| Cl4 | 1.654 | -0.955 | -0.459 |
| Cl5 | -1.654 | -0.955 | -0.459 |
| H6 | 0.000 | -1.026 | 2.466 |
| H7 | 0.888 | 0.513 | 2.466 |
| H8 | -0.888 | 0.513 | 2.466 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8400 | 2.0366 | 2.0366 | 2.0366 | 2.4430 | 2.4430 | 2.4430 | C2 | 1.8400 | 3.1843 | 3.1843 | 3.1843 | 1.0928 | 1.0928 | 1.0928 | Cl3 | 2.0366 | 3.1843 | 3.3074 | 3.3074 | 4.1441 | 3.3613 | 3.3613 | Cl4 | 2.0366 | 3.1843 | 3.3074 | 3.3074 | 3.3613 | 3.3613 | 4.1441 | Cl5 | 2.0366 | 3.1843 | 3.3074 | 3.3074 | 3.3613 | 4.1441 | 3.3613 | H6 | 2.4430 | 1.0928 | 4.1441 | 3.3613 | 3.3613 | 1.7765 | 1.7765 | H7 | 2.4430 | 1.0928 | 3.3613 | 3.3613 | 4.1441 | 1.7765 | 1.7765 | H8 | 2.4430 | 1.0928 | 3.3613 | 4.1441 | 3.3613 | 1.7765 | 1.7765 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 110.192 | Si1 | C2 | H7 | 110.192 | |
| Si1 | C2 | H8 | 110.192 | C2 | Si1 | Cl3 | 110.349 | |
| C2 | Si1 | Cl4 | 110.349 | C2 | Si1 | Cl5 | 110.349 | |
| Cl3 | Si1 | Cl4 | 108.579 | Cl3 | Si1 | Cl5 | 108.579 | |
| Cl4 | Si1 | Cl5 | 108.579 | H6 | C2 | H7 | 108.741 | |
| H6 | C2 | H8 | 108.741 | H7 | C2 | H8 | 108.741 |