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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 | -1708.171381 |
| Energy at 298.15K | -1708.174781 |
| HF Energy | -1707.248822 |
| Nuclear repulsion energy | 440.682272 |
| 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 | 3089 | 2926 | 0.16 | |||
| 2 | A1 | 1363 | 1291 | 44.61 | |||
| 3 | A1 | 790 | 748 | 80.48 | |||
| 4 | A1 | 463 | 438 | 23.25 | |||
| 5 | A1 | 244 | 231 | 15.54 | |||
| 6 | A2 | 183 | 174 | 0.00 | |||
| 7 | E | 3190 | 3021 | 0.14 | |||
| 7 | E | 3190 | 3021 | 0.14 | |||
| 8 | E | 1488 | 1410 | 7.28 | |||
| 8 | E | 1488 | 1410 | 7.28 | |||
| 9 | E | 861 | 816 | 97.90 | |||
| 9 | E | 861 | 816 | 97.90 | |||
| 10 | E | 601 | 569 | 167.89 | |||
| 10 | E | 601 | 569 | 167.89 | |||
| 11 | E | 227 | 215 | 5.22 | |||
| 11 | E | 227 | 215 | 5.22 | |||
| 12 | E | 164 | 156 | 0.28 | |||
| 12 | E | 164 | 156 | 0.28 |
| A | B | C |
|---|---|---|
| 0.05876 | 0.05876 | 0.04380 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.252 |
| C2 | 0.000 | 0.000 | 2.090 |
| Cl3 | 0.000 | 1.908 | -0.460 |
| Cl4 | 1.652 | -0.954 | -0.460 |
| Cl5 | -1.652 | -0.954 | -0.460 |
| H6 | 0.000 | -1.023 | 2.473 |
| H7 | 0.886 | 0.511 | 2.473 |
| H8 | -0.886 | 0.511 | 2.473 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8385 | 2.0362 | 2.0362 | 2.0362 | 2.4452 | 2.4452 | 2.4452 | C2 | 1.8385 | 3.1851 | 3.1851 | 3.1851 | 1.0917 | 1.0917 | 1.0917 | Cl3 | 2.0362 | 3.1851 | 3.3041 | 3.3041 | 4.1460 | 3.3672 | 3.3672 | Cl4 | 2.0362 | 3.1851 | 3.3041 | 3.3041 | 3.3672 | 3.3672 | 4.1460 | Cl5 | 2.0362 | 3.1851 | 3.3041 | 3.3041 | 3.3672 | 4.1460 | 3.3672 | H6 | 2.4452 | 1.0917 | 4.1460 | 3.3672 | 3.3672 | 1.7710 | 1.7710 | H7 | 2.4452 | 1.0917 | 3.3672 | 3.3672 | 4.1460 | 1.7710 | 1.7710 | H8 | 2.4452 | 1.0917 | 3.3672 | 4.1460 | 3.3672 | 1.7710 | 1.7710 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 110.513 | Si1 | C2 | H7 | 110.513 | |
| Si1 | C2 | H8 | 110.513 | C2 | Si1 | Cl3 | 110.470 | |
| C2 | Si1 | Cl4 | 110.470 | C2 | Si1 | Cl5 | 110.470 | |
| Cl3 | Si1 | Cl4 | 108.454 | Cl3 | Si1 | Cl5 | 108.454 | |
| Cl4 | Si1 | Cl5 | 108.454 | H6 | C2 | H7 | 108.410 | |
| H6 | C2 | H8 | 108.410 | H7 | C2 | H8 | 108.409 |