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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 | -1707.727243 |
| Energy at 298.15K | -1707.730722 |
| HF Energy | -1707.026736 |
| Nuclear repulsion energy | 434.522116 |
| 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 | 2289 | 2170 | 44.50 | |||
| 2 | A1 | 947 | 898 | 207.18 | |||
| 3 | A1 | 899 | 852 | 76.46 | |||
| 4 | A1 | 436 | 414 | 8.43 | |||
| 5 | A1 | 287 | 272 | 10.17 | |||
| 6 | A2 | 199 | 188 | 0.00 | |||
| 7 | E | 2309 | 2189 | 78.63 | |||
| 7 | E | 2309 | 2189 | 78.63 | |||
| 8 | E | 955 | 905 | 64.56 | |||
| 8 | E | 955 | 905 | 64.56 | |||
| 9 | E | 798 | 756 | 40.78 | |||
| 9 | E | 798 | 756 | 40.78 | |||
| 10 | E | 624 | 592 | 58.58 | |||
| 10 | E | 624 | 592 | 58.59 | |||
| 11 | E | 277 | 263 | 0.00 | |||
| 11 | E | 277 | 263 | 0.00 | |||
| 12 | E | 166 | 158 | 0.03 | |||
| 12 | E | 166 | 158 | 0.03 |
| A | B | C |
|---|---|---|
| 0.05487 | 0.05376 | 0.05376 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.888 |
| C2 | 0.000 | 0.000 | -0.048 |
| H3 | 0.000 | -1.415 | 2.334 |
| H4 | 1.225 | 0.707 | 2.334 |
| H5 | -1.225 | 0.707 | 2.334 |
| Cl6 | 0.000 | 1.694 | -0.650 |
| Cl7 | 1.467 | -0.847 | -0.650 |
| Cl8 | -1.467 | -0.847 | -0.650 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9362 | 1.4835 | 1.4835 | 1.4835 | 3.0513 | 3.0513 | 3.0513 | C2 | 1.9362 | 2.7705 | 2.7705 | 2.7705 | 1.7979 | 1.7979 | 1.7979 | H3 | 1.4835 | 2.7705 | 2.4508 | 2.4508 | 4.3091 | 3.3728 | 3.3728 | H4 | 1.4835 | 2.7705 | 2.4508 | 2.4508 | 3.3728 | 3.3728 | 4.3091 | H5 | 1.4835 | 2.7705 | 2.4508 | 2.4508 | 3.3728 | 4.3091 | 3.3728 | Cl6 | 3.0513 | 1.7979 | 4.3091 | 3.3728 | 3.3728 | 2.9346 | 2.9346 | Cl7 | 3.0513 | 1.7979 | 3.3728 | 3.3728 | 4.3091 | 2.9346 | 2.9346 | Cl8 | 3.0513 | 1.7979 | 3.3728 | 4.3091 | 3.3728 | 2.9346 | 2.9346 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.544 | Si1 | C2 | Cl7 | 109.544 | |
| Si1 | C2 | Cl8 | 109.544 | C2 | Si1 | H3 | 107.484 | |
| C2 | Si1 | H4 | 107.484 | C2 | Si1 | H5 | 107.484 | |
| H3 | Si1 | H4 | 111.383 | H3 | Si1 | H5 | 111.383 | |
| H4 | Si1 | H5 | 111.383 | Cl6 | C2 | Cl7 | 109.399 | |
| Cl6 | C2 | Cl8 | 109.399 | Cl7 | C2 | Cl8 | 109.399 |