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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 | -1708.195284 |
| Energy at 298.15K | -1708.198551 |
| HF Energy | -1707.320912 |
| Nuclear repulsion energy | 438.822506 |
| 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 | 3074 | 2929 | 0.27 | |||
| 2 | A1 | 1294 | 1233 | 24.74 | |||
| 3 | A1 | 775 | 738 | 66.56 | |||
| 4 | A1 | 457 | 435 | 17.84 | |||
| 5 | A1 | 231 | 220 | 10.59 | |||
| 6 | A2 | 173 | 165 | 0.00 | |||
| 7 | E | 3179 | 3029 | 0.08 | |||
| 7 | E | 3179 | 3029 | 0.08 | |||
| 8 | E | 1466 | 1397 | 3.09 | |||
| 8 | E | 1466 | 1397 | 3.09 | |||
| 9 | E | 823 | 784 | 74.94 | |||
| 9 | E | 823 | 784 | 74.94 | |||
| 10 | E | 590 | 562 | 141.03 | |||
| 10 | E | 590 | 562 | 141.03 | |||
| 11 | E | 215 | 205 | 3.56 | |||
| 11 | E | 215 | 205 | 3.56 | |||
| 12 | E | 153 | 146 | 0.42 | |||
| 12 | E | 153 | 146 | 0.42 |
| A | B | C |
|---|---|---|
| 0.05823 | 0.05823 | 0.04348 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.259 |
| C2 | 0.000 | 0.000 | 2.105 |
| Cl3 | 0.000 | 1.915 | -0.464 |
| Cl4 | 1.658 | -0.957 | -0.464 |
| Cl5 | -1.658 | -0.957 | -0.464 |
| H6 | 0.000 | -1.025 | 2.474 |
| H7 | 0.888 | 0.512 | 2.474 |
| H8 | -0.888 | 0.512 | 2.474 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8453 | 2.0468 | 2.0468 | 2.0468 | 2.4401 | 2.4401 | 2.4401 | C2 | 1.8453 | 3.2039 | 3.2039 | 3.2039 | 1.0894 | 1.0894 | 1.0894 | Cl3 | 2.0468 | 3.2039 | 3.3160 | 3.3160 | 4.1561 | 3.3744 | 3.3744 | Cl4 | 2.0468 | 3.2039 | 3.3160 | 3.3161 | 3.3744 | 3.3744 | 4.1561 | Cl5 | 2.0468 | 3.2039 | 3.3160 | 3.3161 | 3.3744 | 4.1561 | 3.3744 | H6 | 2.4401 | 1.0894 | 4.1561 | 3.3744 | 3.3744 | 1.7752 | 1.7752 | H7 | 2.4401 | 1.0894 | 3.3744 | 3.3744 | 4.1561 | 1.7752 | 1.7752 | H8 | 2.4401 | 1.0894 | 3.3744 | 4.1561 | 3.3744 | 1.7752 | 1.7752 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.810 | Si1 | C2 | H7 | 109.810 | |
| Si1 | C2 | H8 | 109.810 | C2 | Si1 | Cl3 | 110.708 | |
| C2 | Si1 | Cl4 | 110.708 | C2 | Si1 | Cl5 | 110.708 | |
| Cl3 | Si1 | Cl4 | 108.207 | Cl3 | Si1 | Cl5 | 108.207 | |
| Cl4 | Si1 | Cl5 | 108.207 | H6 | C2 | H7 | 109.130 | |
| H6 | C2 | H8 | 109.130 | H7 | C2 | H8 | 109.130 |