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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 | -1707.818552 |
| Energy at 298.15K | -1707.822012 |
| HF Energy | -1707.248954 |
| Nuclear repulsion energy | 440.535874 |
| 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 | 3142 | 2919 | 0.03 | |||
| 2 | A1 | 1407 | 1307 | 39.91 | |||
| 3 | A1 | 797 | 740 | 81.48 | |||
| 4 | A1 | 469 | 436 | 25.30 | |||
| 5 | A1 | 249 | 231 | 17.47 | |||
| 6 | A2 | 181 | 168 | 0.00 | |||
| 7 | E | 3231 | 3002 | 1.10 | |||
| 7 | E | 3231 | 3002 | 1.10 | |||
| 8 | E | 1527 | 1419 | 6.65 | |||
| 8 | E | 1527 | 1419 | 6.65 | |||
| 9 | E | 882 | 820 | 96.72 | |||
| 9 | E | 882 | 820 | 96.73 | |||
| 10 | E | 606 | 563 | 178.70 | |||
| 10 | E | 606 | 563 | 178.70 | |||
| 11 | E | 233 | 216 | 6.11 | |||
| 11 | E | 233 | 216 | 6.11 | |||
| 12 | E | 168 | 156 | 0.36 | |||
| 12 | E | 168 | 156 | 0.36 |
| A | B | C |
|---|---|---|
| 0.05869 | 0.05869 | 0.04381 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.254 |
| C2 | 0.000 | 0.000 | 2.094 |
| Cl3 | 0.000 | 1.907 | -0.462 |
| Cl4 | 1.652 | -0.954 | -0.462 |
| Cl5 | -1.652 | -0.954 | -0.462 |
| H6 | 0.000 | -1.018 | 2.477 |
| H7 | 0.882 | 0.509 | 2.477 |
| H8 | -0.882 | 0.509 | 2.477 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8403 | 2.0372 | 2.0372 | 2.0372 | 2.4450 | 2.4450 | 2.4450 | C2 | 1.8403 | 3.1892 | 3.1892 | 3.1892 | 1.0876 | 1.0876 | 1.0876 | Cl3 | 2.0372 | 3.1892 | 3.3036 | 3.3036 | 4.1465 | 3.3717 | 3.3717 | Cl4 | 2.0372 | 3.1892 | 3.3036 | 3.3036 | 3.3717 | 3.3717 | 4.1465 | Cl5 | 2.0372 | 3.1892 | 3.3036 | 3.3036 | 3.3717 | 4.1465 | 3.3717 | H6 | 2.4450 | 1.0876 | 4.1465 | 3.3717 | 3.3717 | 1.7634 | 1.7634 | H7 | 2.4450 | 1.0876 | 3.3717 | 3.3717 | 4.1465 | 1.7634 | 1.7634 | H8 | 2.4450 | 1.0876 | 3.3717 | 4.1465 | 3.3717 | 1.7634 | 1.7634 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 110.597 | Si1 | C2 | H7 | 110.597 | |
| Si1 | C2 | H8 | 110.597 | C2 | Si1 | Cl3 | 110.567 | |
| C2 | Si1 | Cl4 | 110.567 | C2 | Si1 | Cl5 | 110.567 | |
| Cl3 | Si1 | Cl4 | 108.354 | Cl3 | Si1 | Cl5 | 108.354 | |
| Cl4 | Si1 | Cl5 | 108.354 | H6 | C2 | H7 | 108.322 | |
| H6 | C2 | H8 | 108.322 | H7 | C2 | H8 | 108.322 |