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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 | -1707.817212 |
| Energy at 298.15K | -1707.820591 |
| HF Energy | -1707.155445 |
| Nuclear repulsion energy | 439.429870 |
| 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 | 3139 | 2933 | 0.46 | |||
| 2 | A1 | 1366 | 1276 | 25.93 | |||
| 3 | A1 | 781 | 730 | 81.86 | |||
| 4 | A1 | 464 | 433 | 21.06 | |||
| 5 | A1 | 241 | 225 | 15.37 | |||
| 6 | A2 | 187 | 175 | 0.00 | |||
| 7 | E | 3250 | 3037 | 0.54 | |||
| 7 | E | 3250 | 3037 | 0.54 | |||
| 8 | E | 1505 | 1407 | 3.19 | |||
| 8 | E | 1505 | 1407 | 3.19 | |||
| 9 | E | 861 | 805 | 97.26 | |||
| 9 | E | 861 | 805 | 97.26 | |||
| 10 | E | 609 | 570 | 160.28 | |||
| 10 | E | 609 | 570 | 160.28 | |||
| 11 | E | 225 | 210 | 4.94 | |||
| 11 | E | 225 | 210 | 4.94 | |||
| 12 | E | 159 | 148 | 0.58 | |||
| 12 | E | 159 | 148 | 0.58 |
| A | B | C |
|---|---|---|
| 0.05842 | 0.05842 | 0.04349 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.249 |
| C2 | 0.000 | 0.000 | 2.097 |
| Cl3 | 0.000 | 1.914 | -0.461 |
| Cl4 | 1.658 | -0.957 | -0.461 |
| Cl5 | -1.658 | -0.957 | -0.461 |
| H6 | 0.000 | -1.021 | 2.473 |
| H7 | 0.884 | 0.510 | 2.473 |
| H8 | -0.884 | 0.510 | 2.473 |
| Si1 | C2 | Cl3 | Cl4 | Cl5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Si1 | 1.8481 | 2.0416 | 2.0416 | 2.0416 | 2.4470 | 2.4470 | 2.4470 | C2 | 1.8481 | 3.1947 | 3.1947 | 3.1947 | 1.0876 | 1.0876 | 1.0876 | Cl3 | 2.0416 | 3.1947 | 3.3158 | 3.3158 | 4.1497 | 3.3702 | 3.3702 | Cl4 | 2.0416 | 3.1947 | 3.3158 | 3.3158 | 3.3702 | 3.3702 | 4.1497 | Cl5 | 2.0416 | 3.1947 | 3.3158 | 3.3158 | 3.3702 | 4.1497 | 3.3702 | H6 | 2.4470 | 1.0876 | 4.1497 | 3.3702 | 3.3702 | 1.7677 | 1.7677 | H7 | 2.4470 | 1.0876 | 3.3702 | 3.3702 | 4.1497 | 1.7677 | 1.7677 | H8 | 2.4470 | 1.0876 | 3.3702 | 4.1497 | 3.3702 | 1.7677 | 1.7677 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Si1 | C2 | H6 | 110.219 | Si1 | C2 | H7 | 110.219 | |
| Si1 | C2 | H8 | 110.219 | C2 | Si1 | Cl3 | 110.336 | |
| C2 | Si1 | Cl4 | 110.336 | C2 | Si1 | Cl5 | 110.336 | |
| Cl3 | Si1 | Cl4 | 108.593 | Cl3 | Si1 | Cl5 | 108.593 | |
| Cl4 | Si1 | Cl5 | 108.593 | H6 | C2 | H7 | 108.713 | |
| H6 | C2 | H8 | 108.713 | H7 | C2 | H8 | 108.713 |