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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 | -1707.593970 |
| Energy at 298.15K | -1707.597510 |
| HF Energy | -1706.941603 |
| Nuclear repulsion energy | 437.348985 |
| 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 | 2320 | 2177 | 52.65 | |||
| 2 | A1 | 960 | 901 | 199.97 | |||
| 3 | A1 | 909 | 853 | 85.09 | |||
| 4 | A1 | 448 | 420 | 7.25 | |||
| 5 | A1 | 296 | 278 | 10.11 | |||
| 6 | A2 | 196 | 184 | 0.00 | |||
| 7 | E | 2344 | 2201 | 104.12 | |||
| 7 | E | 2344 | 2201 | 104.12 | |||
| 8 | E | 965 | 906 | 65.72 | |||
| 8 | E | 965 | 906 | 65.72 | |||
| 9 | E | 819 | 769 | 42.47 | |||
| 9 | E | 819 | 769 | 42.47 | |||
| 10 | E | 635 | 596 | 56.37 | |||
| 10 | E | 635 | 596 | 56.37 | |||
| 11 | E | 287 | 270 | 0.05 | |||
| 11 | E | 287 | 270 | 0.05 | |||
| 12 | E | 176 | 165 | 0.04 | |||
| 12 | E | 176 | 165 | 0.04 |
| A | B | C |
|---|---|---|
| 0.05564 | 0.05446 | 0.05446 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 1.877 |
| C2 | 0.000 | 0.000 | -0.048 |
| H3 | 0.000 | -1.416 | 2.315 |
| H4 | 1.226 | 0.708 | 2.315 |
| H5 | -1.226 | 0.708 | 2.315 |
| Cl6 | 0.000 | 1.682 | -0.646 |
| Cl7 | 1.457 | -0.841 | -0.646 |
| Cl8 | -1.457 | -0.841 | -0.646 |
| Si1 | C2 | H3 | H4 | H5 | Cl6 | Cl7 | Cl8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.9249 | 1.4820 | 1.4820 | 1.4820 | 3.0325 | 3.0325 | 3.0325 | C2 | 1.9249 | 2.7548 | 2.7548 | 2.7548 | 1.7855 | 1.7855 | 1.7855 | H3 | 1.4820 | 2.7548 | 2.4522 | 2.4522 | 4.2857 | 3.3499 | 3.3499 | H4 | 1.4820 | 2.7548 | 2.4522 | 2.4522 | 3.3499 | 3.3499 | 4.2857 | H5 | 1.4820 | 2.7548 | 2.4522 | 2.4522 | 3.3499 | 4.2857 | 3.3499 | Cl6 | 3.0325 | 1.7855 | 4.2857 | 3.3499 | 3.3499 | 2.9138 | 2.9138 | Cl7 | 3.0325 | 1.7855 | 3.3499 | 3.3499 | 4.2857 | 2.9138 | 2.9138 | Cl8 | 3.0325 | 1.7855 | 3.3499 | 4.2857 | 3.3499 | 2.9138 | 2.9138 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | Cl6 | 109.575 | Si1 | C2 | Cl7 | 109.575 | |
| Si1 | C2 | Cl8 | 109.575 | C2 | Si1 | H3 | 107.199 | |
| C2 | Si1 | H4 | 107.199 | C2 | Si1 | H5 | 107.199 | |
| H3 | Si1 | H4 | 111.644 | H3 | Si1 | H5 | 111.644 | |
| H4 | Si1 | H5 | 111.644 | Cl6 | C2 | Cl7 | 109.368 | |
| Cl6 | C2 | Cl8 | 109.368 | Cl7 | C2 | Cl8 | 109.368 |