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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 | -1708.272151 |
| Energy at 298.15K | -1708.275406 |
| HF Energy | -1707.318964 |
| Nuclear repulsion energy | 437.468269 |
| 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 | 3044 | 2967 | ||||
| 2 | A1 | 1297 | 1265 | ||||
| 3 | A1 | 765 | 746 | ||||
| 4 | A1 | 452 | 441 | ||||
| 5 | A1 | 233 | 227 | ||||
| 6 | A2 | 169 | 165 | ||||
| 7 | E | 3137 | 3058 | ||||
| 7 | E | 3137 | 3058 | ||||
| 8 | E | 1456 | 1419 | ||||
| 8 | E | 1455 | 1419 | ||||
| 9 | E | 818 | 797 | ||||
| 9 | E | 817 | 796 | ||||
| 10 | E | 588 | 573 | ||||
| 10 | E | 588 | 573 | ||||
| 11 | E | 216 | 211 | ||||
| 11 | E | 216 | 211 | ||||
| 12 | E | 153 | 149 | ||||
| 12 | E | 153 | 149 |
| A | B | C |
|---|---|---|
| 0.05789 | 0.05789 | 0.04314 |
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 | 2.108 |
| Cl3 | 0.000 | 1.922 | -0.464 |
| Cl4 | 1.665 | -0.961 | -0.464 |
| Cl5 | -1.665 | -0.961 | -0.464 |
| H6 | 0.000 | -1.026 | 2.481 |
| H7 | 0.888 | 0.513 | 2.481 |
| H8 | -0.888 | 0.513 | 2.481 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8528 | 2.0521 | 2.0521 | 2.0521 | 2.4509 | 2.4509 | 2.4509 | C2 | 1.8528 | 3.2105 | 3.2105 | 3.2105 | 1.0915 | 1.0915 | 1.0915 | Cl3 | 2.0521 | 3.2105 | 3.3293 | 3.3293 | 4.1667 | 3.3833 | 3.3833 | Cl4 | 2.0521 | 3.2105 | 3.3293 | 3.3293 | 3.3833 | 3.3833 | 4.1667 | Cl5 | 2.0521 | 3.2105 | 3.3293 | 3.3293 | 3.3833 | 4.1667 | 3.3833 | H6 | 2.4509 | 1.0915 | 4.1667 | 3.3833 | 3.3833 | 1.7766 | 1.7766 | H7 | 2.4509 | 1.0915 | 3.3833 | 3.3833 | 4.1667 | 1.7766 | 1.7766 | H8 | 2.4509 | 1.0915 | 3.3833 | 4.1667 | 3.3833 | 1.7766 | 1.7766 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.993 | Si1 | C2 | H7 | 109.993 | |
| Si1 | C2 | H8 | 109.993 | C2 | Si1 | Cl3 | 110.502 | |
| C2 | Si1 | Cl4 | 110.502 | C2 | Si1 | Cl5 | 110.502 | |
| Cl3 | Si1 | Cl4 | 108.421 | Cl3 | Si1 | Cl5 | 108.421 | |
| Cl4 | Si1 | Cl5 | 108.421 | H6 | C2 | H7 | 108.945 | |
| H6 | C2 | H8 | 108.945 | H7 | C2 | H8 | 108.945 |