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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 | D*H | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -1084.676287 |
| Energy at 298.15K | -1084.676112 |
| HF Energy | -1084.087166 |
| Nuclear repulsion energy | 158.737412 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σg | 539 | 503 | 0.00 | |||
| 2 | Σu | 961 | 896 | 173.90 | |||
| 3 | Πu | 205 | 191 | 9.47 | |||
| 3 | Πu | 205 | 191 | 9.47 |
| B |
|---|
| 0.07150 |
Point Group is D∞h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.000 |
| S2 | 0.000 | 0.000 | 1.920 |
| S3 | 0.000 | 0.000 | -1.920 |
| Si1 | S2 | S3 | |
|---|---|---|---|
| Si1 | 1.9202 | 1.9202 | S2 | 1.9202 | 3.8404 | S3 | 1.9202 | 3.8404 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | Si1 | S3 | 180.000 |