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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 | -389.192619 |
| Energy at 298.15K | |
| HF Energy | -388.931393 |
| Nuclear repulsion energy | 47.829319 |
| 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' | 2026 | 1913 | 394.65 | |||
| 2 | A' | 905 | 855 | 161.92 | |||
| 3 | A' | 877 | 828 | 42.18 |
| A | B | C |
|---|---|---|
| 7.51992 | 0.54941 | 0.51201 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.064 | -0.601 | 0.000 |
| F2 | 0.064 | 1.024 | 0.000 |
| H3 | -1.463 | -0.803 | 0.000 |
| Si1 | F2 | H3 | |
|---|---|---|---|
| Si1 | 1.6254 | 1.5404 | F2 | 1.6254 | 2.3818 | H3 | 1.5404 | 2.3818 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | H3 | 97.549 |