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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -55.123334 |
| Energy at 298.15K | -55.126505 |
| HF Energy | -54.875067 |
| Nuclear repulsion energy | 83.108787 |
| 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 | 2168 | 2095 | 44.60 | |||
| 2 | A1 | 887 | 857 | 235.90 | |||
| 3 | A1 | 836 | 808 | 12.07 | |||
| 4 | A1 | 387 | 374 | 10.32 | |||
| 5 | A1 | 271 | 262 | 9.77 | |||
| 6 | A2 | 167 | 161 | 0.00 | |||
| 7 | E | 2215 | 2140 | 114.32 | |||
| 7 | E | 2215 | 2140 | 114.32 | |||
| 8 | E | 926 | 894 | 63.60 | |||
| 8 | E | 926 | 894 | 63.60 | |||
| 9 | E | 730 | 705 | 25.70 | |||
| 9 | E | 730 | 705 | 25.70 | |||
| 10 | E | 588 | 568 | 74.47 | |||
| 10 | E | 588 | 568 | 74.47 | |||
| 11 | E | 263 | 254 | 0.11 | |||
| 11 | E | 263 | 254 | 0.11 | |||
| 12 | E | 171 | 165 | 0.02 | |||
| 12 | E | 171 | 165 | 0.02 |
| A | B | C |
|---|---|---|
| 0.05001 | 0.04959 | 0.04959 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.957 |
| C2 | 0.000 | 0.000 | -0.024 |
| H3 | 0.000 | -1.444 | 2.382 |
| H4 | 1.251 | 0.722 | 2.382 |
| H5 | -1.251 | 0.722 | 2.382 |
| Cl6 | 0.000 | 1.776 | -0.674 |
| Cl7 | 1.538 | -0.888 | -0.674 |
| Cl8 | -1.538 | -0.888 | -0.674 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9806 | 1.5056 | 1.5056 | 1.5056 | 3.1742 | 3.1742 | 3.1742 | C2 | 1.9806 | 2.8062 | 2.8062 | 2.8062 | 1.8910 | 1.8910 | 1.8910 | H3 | 1.5056 | 2.8062 | 2.5014 | 2.5014 | 4.4396 | 3.4665 | 3.4665 | H4 | 1.5056 | 2.8062 | 2.5014 | 2.5014 | 3.4665 | 3.4665 | 4.4396 | H5 | 1.5056 | 2.8062 | 2.5014 | 2.5014 | 3.4665 | 4.4396 | 3.4665 | Cl6 | 3.1742 | 1.8910 | 4.4396 | 3.4665 | 3.4665 | 3.0754 | 3.0754 | Cl7 | 3.1742 | 1.8910 | 3.4665 | 3.4665 | 4.4396 | 3.0754 | 3.0754 | Cl8 | 3.1742 | 1.8910 | 3.4665 | 4.4396 | 3.4665 | 3.0754 | 3.0754 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 110.119 | Si1 | C2 | Cl7 | 110.119 | |
| Si1 | C2 | Cl8 | 110.119 | C2 | Si1 | H3 | 106.414 | |
| C2 | Si1 | H4 | 106.414 | C2 | Si1 | H5 | 106.414 | |
| H3 | Si1 | H4 | 112.347 | H3 | Si1 | H5 | 112.347 | |
| H4 | Si1 | H5 | 112.347 | Cl6 | C2 | Cl7 | 108.815 | |
| Cl6 | C2 | Cl8 | 108.815 | Cl7 | C2 | Cl8 | 108.815 |