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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -364.827711 |
| Energy at 298.15K | |
| HF Energy | -364.500781 |
| Nuclear repulsion energy | 62.475140 |
| 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 | 1807 | 1728 | 21.80 | |||
| 2 | A1 | 811 | 776 | 152.22 | |||
| 3 | B2 | 236i | 225i | 96.70 |
| A | B | C |
|---|---|---|
| 1.68922 | 0.42683 | 0.34074 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.807 |
| C2 | 0.000 | 0.645 | -0.942 |
| C3 | 0.000 | -0.645 | -0.942 |
| Si1 | C2 | C3 | |
|---|---|---|---|
| Si1 | 1.8636 | 1.8636 | C2 | 1.8636 | 1.2897 | C3 | 1.8636 | 1.2897 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C2 | Si1 | C3 | 40.487 |