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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 | -1699.158159 |
| Energy at 298.15K | -1699.161124 |
| HF Energy | -1698.836581 |
| Nuclear repulsion energy | 414.845011 |
| 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 | 3035 | 2943 | ||||
| 2 | A1 | 1401 | 1358 | ||||
| 3 | A1 | 753 | 730 | ||||
| 4 | A1 | 375 | 363 | ||||
| 5 | A1 | 199 | 193 | ||||
| 6 | A2 | 164 | 159 | ||||
| 7 | E | 3123 | 3029 | ||||
| 7 | E | 3123 | 3029 | ||||
| 8 | E | 1520 | 1474 | ||||
| 8 | E | 1520 | 1474 | ||||
| 9 | E | 923 | 895 | ||||
| 9 | E | 923 | 895 | ||||
| 10 | E | 506 | 491 | ||||
| 10 | E | 506 | 491 | ||||
| 11 | E | 197 | 191 | ||||
| 11 | E | 197 | 191 | ||||
| 12 | E | 142 | 137 | ||||
| 12 | E | 142 | 137 |
| A | B | C |
|---|---|---|
| 0.05221 | 0.05221 | 0.03821 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.279 |
| C2 | 0.000 | 0.000 | 2.173 |
| Cl3 | 0.000 | 2.043 | -0.482 |
| Cl4 | 1.770 | -1.022 | -0.482 |
| Cl5 | -1.770 | -1.022 | -0.482 |
| H6 | 0.000 | -1.035 | 2.544 |
| H7 | 0.896 | 0.517 | 2.544 |
| H8 | -0.896 | 0.517 | 2.544 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8937 | 2.1806 | 2.1806 | 2.1806 | 2.4898 | 2.4898 | 2.4898 | C2 | 1.8937 | 3.3504 | 3.3504 | 3.3504 | 1.0991 | 1.0991 | 1.0991 | Cl3 | 2.1806 | 3.3504 | 3.5390 | 3.5390 | 4.3164 | 3.5056 | 3.5056 | Cl4 | 2.1806 | 3.3504 | 3.5390 | 3.5390 | 3.5056 | 3.5056 | 4.3164 | Cl5 | 2.1806 | 3.3504 | 3.5390 | 3.5390 | 3.5056 | 4.3164 | 3.5056 | H6 | 2.4898 | 1.0991 | 4.3164 | 3.5056 | 3.5056 | 1.7919 | 1.7919 | H7 | 2.4898 | 1.0991 | 3.5056 | 3.5056 | 4.3164 | 1.7919 | 1.7919 | H8 | 2.4898 | 1.0991 | 3.5056 | 4.3164 | 3.5056 | 1.7919 | 1.7919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.730 | Si1 | C2 | H7 | 109.730 | |
| Si1 | C2 | H8 | 109.730 | C2 | Si1 | Cl3 | 110.441 | |
| C2 | Si1 | Cl4 | 110.441 | C2 | Si1 | Cl5 | 110.441 | |
| Cl3 | Si1 | Cl4 | 108.485 | Cl3 | Si1 | Cl5 | 108.485 | |
| Cl4 | Si1 | Cl5 | 108.485 | H6 | C2 | H7 | 109.212 | |
| H6 | C2 | H8 | 109.212 | H7 | C2 | H8 | 109.212 |