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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 | -1707.922940 |
| Energy at 298.15K | -1707.926287 |
| HF Energy | -1707.261181 |
| Nuclear repulsion energy | 437.540224 |
| 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 | 3098 | 2936 | 0.00 | |||
| 2 | A1 | 1329 | 1259 | 27.27 | |||
| 3 | A1 | 776 | 736 | 78.35 | |||
| 4 | A1 | 459 | 435 | 22.23 | |||
| 5 | A1 | 238 | 225 | 14.19 | |||
| 6 | A2 | 182 | 172 | 0.00 | |||
| 7 | E | 3204 | 3037 | 0.66 | |||
| 7 | E | 3204 | 3037 | 0.66 | |||
| 8 | E | 1466 | 1390 | 4.65 | |||
| 8 | E | 1466 | 1390 | 4.65 | |||
| 9 | E | 838 | 795 | 82.49 | |||
| 9 | E | 838 | 795 | 82.49 | |||
| 10 | E | 596 | 565 | 159.81 | |||
| 10 | E | 596 | 565 | 159.81 | |||
| 11 | E | 222 | 210 | 4.74 | |||
| 11 | E | 222 | 210 | 4.74 | |||
| 12 | E | 160 | 152 | 0.41 | |||
| 12 | E | 160 | 152 | 0.41 |
| A | B | C |
|---|---|---|
| 0.05795 | 0.05795 | 0.04306 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.252 |
| C2 | 0.000 | 0.000 | 2.102 |
| Cl3 | 0.000 | 1.924 | -0.462 |
| Cl4 | 1.666 | -0.962 | -0.462 |
| Cl5 | -1.666 | -0.962 | -0.462 |
| H6 | 0.000 | -1.024 | 2.474 |
| H7 | 0.887 | 0.512 | 2.474 |
| H8 | -0.887 | 0.512 | 2.474 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8493 | 2.0523 | 2.0523 | 2.0523 | 2.4459 | 2.4459 | 2.4459 | C2 | 1.8493 | 3.2054 | 3.2054 | 3.2054 | 1.0893 | 1.0893 | 1.0893 | Cl3 | 2.0523 | 3.2054 | 3.3322 | 3.3322 | 4.1603 | 3.3763 | 3.3763 | Cl4 | 2.0523 | 3.2054 | 3.3322 | 3.3322 | 3.3763 | 3.3763 | 4.1603 | Cl5 | 2.0523 | 3.2054 | 3.3322 | 3.3322 | 3.3763 | 4.1603 | 3.3763 | H6 | 2.4459 | 1.0893 | 4.1603 | 3.3763 | 3.3763 | 1.7732 | 1.7732 | H7 | 2.4459 | 1.0893 | 3.3763 | 3.3763 | 4.1603 | 1.7732 | 1.7732 | H8 | 2.4459 | 1.0893 | 3.3763 | 4.1603 | 3.3763 | 1.7732 | 1.7732 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 109.968 | Si1 | C2 | H7 | 109.968 | |
| Si1 | C2 | H8 | 109.968 | C2 | Si1 | Cl3 | 110.376 | |
| C2 | Si1 | Cl4 | 110.376 | C2 | Si1 | Cl5 | 110.376 | |
| Cl3 | Si1 | Cl4 | 108.551 | Cl3 | Si1 | Cl5 | 108.551 | |
| Cl4 | Si1 | Cl5 | 108.551 | H6 | C2 | H7 | 108.970 | |
| H6 | C2 | H8 | 108.970 | H7 | C2 | H8 | 108.970 |