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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 | -1707.768172 |
| Energy at 298.15K | -1707.771668 |
| HF Energy | -1707.048211 |
| Nuclear repulsion energy | 436.466497 |
| 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 | 2314 | 2164 | 46.56 | |||
| 2 | A1 | 957 | 895 | 200.37 | |||
| 3 | A1 | 911 | 852 | 94.91 | |||
| 4 | A1 | 440 | 411 | 7.76 | |||
| 5 | A1 | 285 | 267 | 10.20 | |||
| 6 | A2 | 195 | 182 | 0.00 | |||
| 7 | E | 2334 | 2182 | 83.45 | |||
| 7 | E | 2334 | 2182 | 83.45 | |||
| 8 | E | 959 | 896 | 68.05 | |||
| 8 | E | 959 | 896 | 68.05 | |||
| 9 | E | 808 | 755 | 37.22 | |||
| 9 | E | 808 | 755 | 37.22 | |||
| 10 | E | 634 | 593 | 60.56 | |||
| 10 | E | 634 | 593 | 60.56 | |||
| 11 | E | 280 | 262 | 0.01 | |||
| 11 | E | 280 | 262 | 0.01 | |||
| 12 | E | 163 | 152 | 0.03 | |||
| 12 | E | 163 | 152 | 0.03 |
| A | B | C |
|---|---|---|
| 0.05507 | 0.05439 | 0.05439 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.871 |
| C2 | 0.000 | 0.000 | -0.050 |
| H3 | 0.000 | -1.409 | 2.304 |
| H4 | 1.220 | 0.704 | 2.304 |
| H5 | -1.220 | 0.704 | 2.304 |
| Cl6 | 0.000 | 1.691 | -0.643 |
| Cl7 | 1.465 | -0.846 | -0.643 |
| Cl8 | -1.465 | -0.846 | -0.643 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9206 | 1.4739 | 1.4739 | 1.4739 | 3.0299 | 3.0299 | 3.0299 | C2 | 1.9206 | 2.7432 | 2.7432 | 2.7432 | 1.7925 | 1.7925 | 1.7925 | H3 | 1.4739 | 2.7432 | 2.4401 | 2.4401 | 4.2775 | 3.3389 | 3.3389 | H4 | 1.4739 | 2.7432 | 2.4401 | 2.4401 | 3.3389 | 3.3389 | 4.2775 | H5 | 1.4739 | 2.7432 | 2.4401 | 2.4401 | 3.3389 | 4.2775 | 3.3389 | Cl6 | 3.0299 | 1.7925 | 4.2775 | 3.3389 | 3.3389 | 2.9297 | 2.9297 | Cl7 | 3.0299 | 1.7925 | 3.3389 | 3.3389 | 4.2775 | 2.9297 | 2.9297 | Cl8 | 3.0299 | 1.7925 | 3.3389 | 4.2775 | 3.3389 | 2.9297 | 2.9297 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.328 | Si1 | C2 | Cl7 | 109.328 | |
| Si1 | C2 | Cl8 | 109.328 | C2 | Si1 | H3 | 107.094 | |
| C2 | Si1 | H4 | 107.094 | C2 | Si1 | H5 | 107.094 | |
| H3 | Si1 | H4 | 111.741 | H3 | Si1 | H5 | 111.741 | |
| H4 | Si1 | H5 | 111.741 | Cl6 | C2 | Cl7 | 109.614 | |
| Cl6 | C2 | Cl8 | 109.614 | Cl7 | C2 | Cl8 | 109.614 |