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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 | -1699.117126 |
| Energy at 298.15K | -1699.120163 |
| HF Energy | -1698.837322 |
| Nuclear repulsion energy | 416.321223 |
| 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 | 3088 | 2947 | 1.30 | |||
| 2 | A1 | 1419 | 1354 | 18.27 | |||
| 3 | A1 | 766 | 731 | 64.20 | |||
| 4 | A1 | 383 | 366 | 22.87 | |||
| 5 | A1 | 203 | 194 | 24.31 | |||
| 6 | A2 | 173 | 165 | 0.00 | |||
| 7 | E | 3180 | 3035 | 0.13 | |||
| 7 | E | 3180 | 3035 | 0.13 | |||
| 8 | E | 1540 | 1470 | 7.21 | |||
| 8 | E | 1540 | 1470 | 7.21 | |||
| 9 | E | 934 | 891 | 84.51 | |||
| 9 | E | 934 | 891 | 84.51 | |||
| 10 | E | 514 | 491 | 128.19 | |||
| 10 | E | 514 | 491 | 128.19 | |||
| 11 | E | 200 | 191 | 8.02 | |||
| 11 | E | 200 | 191 | 8.02 | |||
| 12 | E | 144 | 138 | 1.35 | |||
| 12 | E | 144 | 138 | 1.35 |
| A | B | C |
|---|---|---|
| 0.05259 | 0.05259 | 0.03848 |
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 | 2.165 |
| Cl3 | 0.000 | 2.036 | -0.480 |
| Cl4 | 1.763 | -1.018 | -0.480 |
| Cl5 | -1.763 | -1.018 | -0.480 |
| H6 | 0.000 | -1.031 | 2.535 |
| H7 | 0.893 | 0.515 | 2.535 |
| H8 | -0.893 | 0.515 | 2.535 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8866 | 2.1729 | 2.1729 | 2.1729 | 2.4806 | 2.4806 | 2.4806 | C2 | 1.8866 | 3.3384 | 3.3384 | 3.3384 | 1.0951 | 1.0951 | 1.0951 | Cl3 | 2.1729 | 3.3384 | 3.5265 | 3.5265 | 4.3009 | 3.4931 | 3.4931 | Cl4 | 2.1729 | 3.3384 | 3.5265 | 3.5265 | 3.4931 | 3.4931 | 4.3009 | Cl5 | 2.1729 | 3.3384 | 3.5265 | 3.5265 | 3.4931 | 4.3009 | 3.4931 | H6 | 2.4806 | 1.0951 | 4.3009 | 3.4931 | 3.4931 | 1.7853 | 1.7853 | H7 | 2.4806 | 1.0951 | 3.4931 | 3.4931 | 4.3009 | 1.7853 | 1.7853 | H8 | 2.4806 | 1.0951 | 3.4931 | 4.3009 | 3.4931 | 1.7853 | 1.7853 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.735 | Si1 | C2 | H7 | 109.735 | |
| Si1 | C2 | H8 | 109.735 | C2 | Si1 | Cl3 | 110.445 | |
| C2 | Si1 | Cl4 | 110.445 | C2 | Si1 | Cl5 | 110.445 | |
| Cl3 | Si1 | Cl4 | 108.481 | Cl3 | Si1 | Cl5 | 108.481 | |
| Cl4 | Si1 | Cl5 | 108.481 | H6 | C2 | H7 | 109.206 | |
| H6 | C2 | H8 | 109.206 | H7 | C2 | H8 | 109.206 |