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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 | -1707.823949 |
| Energy at 298.15K | -1707.827328 |
| HF Energy | -1707.038187 |
| Nuclear repulsion energy | 432.720242 |
| 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 | 2241 | 2157 | ||||
| 2 | A1 | 922 | 887 | ||||
| 3 | A1 | 871 | 838 | ||||
| 4 | A1 | 423 | 408 | ||||
| 5 | A1 | 282 | 272 | ||||
| 6 | A2 | 198 | 191 | ||||
| 7 | E | 2264 | 2179 | ||||
| 7 | E | 2264 | 2179 | ||||
| 8 | E | 934 | 899 | ||||
| 8 | E | 934 | 899 | ||||
| 9 | E | 757 | 729 | ||||
| 9 | E | 757 | 729 | ||||
| 10 | E | 605 | 583 | ||||
| 10 | E | 605 | 582 | ||||
| 11 | E | 271 | 261 | ||||
| 11 | E | 271 | 261 | ||||
| 12 | E | 165 | 159 | ||||
| 12 | E | 165 | 158 |
| A | B | C |
|---|---|---|
| 0.05437 | 0.05335 | 0.05335 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.895 |
| C2 | 0.000 | 0.000 | -0.044 |
| H3 | 0.000 | -1.425 | 2.327 |
| H4 | 1.234 | 0.712 | 2.327 |
| H5 | -1.234 | 0.712 | 2.327 |
| Cl6 | 0.000 | 1.702 | -0.652 |
| Cl7 | 1.474 | -0.851 | -0.652 |
| Cl8 | -1.474 | -0.851 | -0.652 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9391 | 1.4889 | 1.4889 | 1.4889 | 3.0637 | 3.0637 | 3.0637 | C2 | 1.9391 | 2.7662 | 2.7662 | 2.7662 | 1.8075 | 1.8075 | 1.8075 | H3 | 1.4889 | 2.7662 | 2.4680 | 2.4680 | 4.3190 | 3.3731 | 3.3731 | H4 | 1.4889 | 2.7662 | 2.4680 | 2.4680 | 3.3731 | 3.3731 | 4.3190 | H5 | 1.4889 | 2.7662 | 2.4680 | 2.4680 | 3.3731 | 4.3190 | 3.3731 | Cl6 | 3.0637 | 1.8075 | 4.3190 | 3.3731 | 3.3731 | 2.9481 | 2.9481 | Cl7 | 3.0637 | 1.8075 | 3.3731 | 3.3731 | 4.3190 | 2.9481 | 2.9481 | Cl8 | 3.0637 | 1.8075 | 3.3731 | 4.3190 | 3.3731 | 2.9481 | 2.9481 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.664 | Si1 | C2 | Cl7 | 109.664 | |
| Si1 | C2 | Cl8 | 109.664 | C2 | Si1 | H3 | 106.862 | |
| C2 | Si1 | H4 | 106.862 | C2 | Si1 | H5 | 106.862 | |
| H3 | Si1 | H4 | 111.950 | H3 | Si1 | H5 | 111.950 | |
| H4 | Si1 | H5 | 111.950 | Cl6 | C2 | Cl7 | 109.278 | |
| Cl6 | C2 | Cl8 | 109.278 | Cl7 | C2 | Cl8 | 109.278 |