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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 | -1708.173686 |
| Energy at 298.15K | -1708.176991 |
| HF Energy | -1707.319038 |
| Nuclear repulsion energy | 438.932725 |
| 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 | 3080 | 2925 | 0.27 | |||
| 2 | A1 | 1294 | 1229 | 24.33 | |||
| 3 | A1 | 775 | 736 | 73.91 | |||
| 4 | A1 | 459 | 436 | 18.96 | |||
| 5 | A1 | 234 | 223 | 11.28 | |||
| 6 | A2 | 182 | 173 | 0.00 | |||
| 7 | E | 3185 | 3024 | 0.18 | |||
| 7 | E | 3185 | 3024 | 0.18 | |||
| 8 | E | 1461 | 1388 | 2.82 | |||
| 8 | E | 1461 | 1388 | 2.82 | |||
| 9 | E | 818 | 777 | 81.23 | |||
| 9 | E | 818 | 777 | 81.23 | |||
| 10 | E | 595 | 565 | 142.51 | |||
| 10 | E | 595 | 565 | 142.51 | |||
| 11 | E | 218 | 207 | 3.67 | |||
| 11 | E | 218 | 207 | 3.67 | |||
| 12 | E | 155 | 147 | 0.43 | |||
| 12 | E | 155 | 147 | 0.43 |
| A | B | C |
|---|---|---|
| 0.05828 | 0.05828 | 0.04345 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.256 |
| C2 | 0.000 | 0.000 | 2.102 |
| Cl3 | 0.000 | 1.915 | -0.463 |
| Cl4 | 1.659 | -0.958 | -0.463 |
| Cl5 | -1.659 | -0.958 | -0.463 |
| H6 | 0.000 | -1.023 | 2.474 |
| H7 | 0.886 | 0.512 | 2.474 |
| H8 | -0.886 | 0.512 | 2.474 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8460 | 2.0455 | 2.0455 | 2.0455 | 2.4428 | 2.4428 | 2.4428 | C2 | 1.8460 | 3.2007 | 3.2007 | 3.2007 | 1.0887 | 1.0887 | 1.0887 | Cl3 | 2.0455 | 3.2007 | 3.3172 | 3.3172 | 4.1542 | 3.3733 | 3.3733 | Cl4 | 2.0455 | 3.2007 | 3.3172 | 3.3172 | 3.3733 | 3.3733 | 4.1542 | Cl5 | 2.0455 | 3.2007 | 3.3172 | 3.3172 | 3.3733 | 4.1542 | 3.3733 | H6 | 2.4428 | 1.0887 | 4.1542 | 3.3733 | 3.3733 | 1.7720 | 1.7720 | H7 | 2.4428 | 1.0887 | 3.3733 | 3.3733 | 4.1542 | 1.7720 | 1.7720 | H8 | 2.4428 | 1.0887 | 3.3733 | 4.1542 | 3.3733 | 1.7720 | 1.7720 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.994 | Si1 | C2 | H7 | 109.994 | |
| Si1 | C2 | H8 | 109.994 | C2 | Si1 | Cl3 | 110.561 | |
| C2 | Si1 | Cl4 | 110.561 | C2 | Si1 | Cl5 | 110.561 | |
| Cl3 | Si1 | Cl4 | 108.359 | Cl3 | Si1 | Cl5 | 108.359 | |
| Cl4 | Si1 | Cl5 | 108.359 | H6 | C2 | H7 | 108.944 | |
| H6 | C2 | H8 | 108.944 | H7 | C2 | H8 | 108.944 |