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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -389.432994 |
| Energy at 298.15K | |
| HF Energy | -389.019786 |
| Nuclear repulsion energy | 48.228209 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 2012 | 1951 | ||||
| 2 | A' | 880 | 854 | ||||
| 3 | A' | 856 | 831 |
| A | B | C |
|---|---|---|
| 7.60197 | 0.55906 | 0.52077 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.063 | -0.597 | 0.000 |
| F2 | 0.063 | 1.015 | 0.000 |
| H3 | -1.455 | -0.780 | 0.000 |
| Si1 | F2 | H3 | |
|---|---|---|---|
| Si1 | 1.6122 | 1.5291 | F2 | 1.6122 | 2.3513 | H3 | 1.5291 | 2.3513 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | H3 | 96.887 |