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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 | -389.377933 |
| Energy at 298.15K | |
| HF Energy | -389.004831 |
| Nuclear repulsion energy | 48.070204 |
| 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' | 2015 | 1925 | 363.58 | |||
| 2 | A' | 889 | 849 | 88.59 | |||
| 3 | A' | 857 | 818 | 106.85 |
| A | B | C |
|---|---|---|
| 7.58068 | 0.55513 | 0.51725 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.063 | -0.599 | 0.000 |
| F2 | 0.063 | 1.019 | 0.000 |
| H3 | -1.457 | -0.782 | 0.000 |
| Si1 | F2 | H3 | |
|---|---|---|---|
| Si1 | 1.6180 | 1.5310 | F2 | 1.6180 | 2.3565 | H3 | 1.5310 | 2.3565 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | H3 | 96.855 |