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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 | -1707.629551 |
| Energy at 298.15K | -1707.633085 |
| HF Energy | -1706.946130 |
| Nuclear repulsion energy | 436.944521 |
| 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 | 2327 | 2191 | 53.24 | |||
| 2 | A1 | 966 | 909 | 257.50 | |||
| 3 | A1 | 907 | 854 | 50.65 | |||
| 4 | A1 | 443 | 417 | 6.89 | |||
| 5 | A1 | 294 | 277 | 9.54 | |||
| 6 | A2 | 193 | 182 | 0.00 | |||
| 7 | E | 2350 | 2212 | 106.69 | |||
| 7 | E | 2350 | 2212 | 106.69 | |||
| 8 | E | 979 | 921 | 69.63 | |||
| 8 | E | 979 | 921 | 69.63 | |||
| 9 | E | 809 | 762 | 43.56 | |||
| 9 | E | 809 | 762 | 43.56 | |||
| 10 | E | 633 | 596 | 58.88 | |||
| 10 | E | 633 | 596 | 58.88 | |||
| 11 | E | 285 | 268 | 0.06 | |||
| 11 | E | 285 | 268 | 0.06 | |||
| 12 | E | 174 | 164 | 0.01 | |||
| 12 | E | 174 | 164 | 0.01 |
| A | B | C |
|---|---|---|
| 0.05547 | 0.05435 | 0.05435 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.878 |
| C2 | 0.000 | 0.000 | -0.047 |
| H3 | 0.000 | -1.405 | 2.315 |
| H4 | 1.217 | 0.702 | 2.315 |
| H5 | -1.217 | 0.702 | 2.315 |
| Cl6 | 0.000 | 1.685 | -0.646 |
| Cl7 | 1.459 | -0.843 | -0.646 |
| Cl8 | -1.459 | -0.843 | -0.646 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9257 | 1.4710 | 1.4710 | 1.4710 | 3.0352 | 3.0352 | 3.0352 | C2 | 1.9257 | 2.7483 | 2.7483 | 2.7483 | 1.7884 | 1.7884 | 1.7884 | H3 | 1.4710 | 2.7483 | 2.4331 | 2.4331 | 4.2795 | 3.3485 | 3.3485 | H4 | 1.4710 | 2.7483 | 2.4331 | 2.4331 | 3.3485 | 3.3485 | 4.2795 | H5 | 1.4710 | 2.7483 | 2.4331 | 2.4331 | 3.3485 | 4.2795 | 3.3485 | Cl6 | 3.0352 | 1.7884 | 4.2795 | 3.3485 | 3.3485 | 2.9189 | 2.9189 | Cl7 | 3.0352 | 1.7884 | 3.3485 | 3.3485 | 4.2795 | 2.9189 | 2.9189 | Cl8 | 3.0352 | 1.7884 | 3.3485 | 4.2795 | 3.3485 | 2.9189 | 2.9189 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.558 | Si1 | C2 | Cl7 | 109.558 | |
| Si1 | C2 | Cl8 | 109.558 | C2 | Si1 | H3 | 107.261 | |
| C2 | Si1 | H4 | 107.261 | C2 | Si1 | H5 | 107.261 | |
| H3 | Si1 | H4 | 111.588 | H3 | Si1 | H5 | 111.588 | |
| H4 | Si1 | H5 | 111.588 | Cl6 | C2 | Cl7 | 109.384 | |
| Cl6 | C2 | Cl8 | 109.384 | Cl7 | C2 | Cl8 | 109.384 |