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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 | -1708.095485 |
| Energy at 298.15K | -1708.087468 |
| HF Energy | -1706.941909 |
| Nuclear repulsion energy | 438.142983 |
| 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 | 2428 | 2288 | 71.00 | |||
| 2 | A1 | 1020 | 961 | 363.51 | |||
| 3 | A1 | 951 | 896 | 31.48 | |||
| 4 | A1 | 463 | 436 | 9.30 | |||
| 5 | A1 | 305 | 287 | 12.29 | |||
| 6 | A2 | 194 | 183 | 0.00 | |||
| 7 | E | 2440 | 2299 | 154.84 | |||
| 7 | E | 2440 | 2299 | 154.84 | |||
| 8 | E | 1034 | 974 | 94.60 | |||
| 8 | E | 1034 | 974 | 94.60 | |||
| 9 | E | 860 | 810 | 52.51 | |||
| 9 | E | 860 | 810 | 52.51 | |||
| 10 | E | 673 | 634 | 74.06 | |||
| 10 | E | 673 | 634 | 74.06 | |||
| 11 | E | 300 | 282 | 0.08 | |||
| 11 | E | 300 | 282 | 0.08 | |||
| 12 | E | 181 | 171 | 0.01 | |||
| 12 | E | 181 | 171 | 0.01 |
| A | B | C |
|---|---|---|
| 0.05589 | 0.05476 | 0.05476 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.871 |
| C2 | 0.000 | 0.000 | -0.050 |
| H3 | 0.000 | -1.413 | 2.309 |
| H4 | 1.223 | 0.706 | 2.309 |
| H5 | -1.223 | 0.706 | 2.309 |
| Cl6 | 0.000 | 1.679 | -0.644 |
| Cl7 | 1.454 | -0.839 | -0.644 |
| Cl8 | -1.454 | -0.839 | -0.644 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9208 | 1.4789 | 1.4789 | 1.4789 | 3.0235 | 3.0235 | 3.0235 | C2 | 1.9208 | 2.7494 | 2.7494 | 2.7494 | 1.7805 | 1.7805 | 1.7805 | H3 | 1.4789 | 2.7494 | 2.4466 | 2.4466 | 4.2748 | 3.3408 | 3.3408 | H4 | 1.4789 | 2.7494 | 2.4466 | 2.4466 | 3.3408 | 3.3408 | 4.2748 | H5 | 1.4789 | 2.7494 | 2.4466 | 2.4466 | 3.3408 | 4.2748 | 3.3408 | Cl6 | 3.0235 | 1.7805 | 4.2748 | 3.3408 | 3.3408 | 2.9073 | 2.9073 | Cl7 | 3.0235 | 1.7805 | 3.3408 | 3.3408 | 4.2748 | 2.9073 | 2.9073 | Cl8 | 3.0235 | 1.7805 | 3.3408 | 4.2748 | 3.3408 | 2.9073 | 2.9073 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.640 | Si1 | C2 | Cl7 | 109.640 | |
| Si1 | C2 | Cl8 | 109.640 | C2 | Si1 | H3 | 107.183 | |
| C2 | Si1 | H4 | 107.183 | C2 | Si1 | H5 | 107.183 | |
| H3 | Si1 | H4 | 111.659 | H3 | Si1 | H5 | 111.659 | |
| H4 | Si1 | H5 | 111.659 | Cl6 | C2 | Cl7 | 109.302 | |
| Cl6 | C2 | Cl8 | 109.302 | Cl7 | C2 | Cl8 | 109.302 |