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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 | -1699.901580 |
| Energy at 298.15K | -1699.905050 |
| HF Energy | -1699.285855 |
| Nuclear repulsion energy | 441.254875 |
| 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 | 3064 | 2905 | 0.37 | |||
| 2 | A1 | 1413 | 1340 | 34.46 | |||
| 3 | A1 | 792 | 751 | 84.12 | |||
| 4 | A1 | 473 | 449 | 20.78 | |||
| 5 | A1 | 244 | 231 | 16.36 | |||
| 6 | A2 | 187 | 178 | 0.00 | |||
| 7 | E | 3150 | 2986 | 1.13 | |||
| 7 | E | 3150 | 2986 | 1.13 | |||
| 8 | E | 1545 | 1465 | 4.96 | |||
| 8 | E | 1545 | 1465 | 4.96 | |||
| 9 | E | 898 | 852 | 101.89 | |||
| 9 | E | 898 | 852 | 101.89 | |||
| 10 | E | 623 | 591 | 158.52 | |||
| 10 | E | 623 | 591 | 158.52 | |||
| 11 | E | 228 | 216 | 5.06 | |||
| 11 | E | 228 | 216 | 5.06 | |||
| 12 | E | 167 | 158 | 0.75 | |||
| 12 | E | 167 | 158 | 0.75 |
| A | B | C |
|---|---|---|
| 0.05887 | 0.05887 | 0.04399 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.245 |
| C2 | 0.000 | 0.000 | 2.098 |
| Cl3 | 0.000 | 1.903 | -0.460 |
| Cl4 | 1.648 | -0.952 | -0.460 |
| Cl5 | -1.648 | -0.952 | -0.460 |
| H6 | 0.000 | -1.029 | 2.479 |
| H7 | 0.891 | 0.515 | 2.479 |
| H8 | -0.891 | 0.515 | 2.479 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8536 | 2.0294 | 2.0294 | 2.0294 | 2.4598 | 2.4598 | 2.4598 | C2 | 1.8536 | 3.1884 | 3.1884 | 3.1884 | 1.0973 | 1.0973 | 1.0973 | Cl3 | 2.0294 | 3.1884 | 3.2964 | 3.2964 | 4.1514 | 3.3702 | 3.3702 | Cl4 | 2.0294 | 3.1884 | 3.2964 | 3.2964 | 3.3702 | 3.3702 | 4.1514 | Cl5 | 2.0294 | 3.1884 | 3.2964 | 3.2964 | 3.3702 | 4.1514 | 3.3702 | H6 | 2.4598 | 1.0973 | 4.1514 | 3.3702 | 3.3702 | 1.7826 | 1.7826 | H7 | 2.4598 | 1.0973 | 3.3702 | 3.3702 | 4.1514 | 1.7826 | 1.7826 | H8 | 2.4598 | 1.0973 | 3.3702 | 4.1514 | 3.3702 | 1.7826 | 1.7826 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 110.294 | Si1 | C2 | H7 | 110.294 | |
| Si1 | C2 | H8 | 110.294 | C2 | Si1 | Cl3 | 110.314 | |
| C2 | Si1 | Cl4 | 110.314 | C2 | Si1 | Cl5 | 110.314 | |
| Cl3 | Si1 | Cl4 | 108.615 | Cl3 | Si1 | Cl5 | 108.615 | |
| Cl4 | Si1 | Cl5 | 108.615 | H6 | C2 | H7 | 108.636 | |
| H6 | C2 | H8 | 108.636 | H7 | C2 | H8 | 108.636 |