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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 | -956.987168 |
| Energy at 298.15K | -956.987707 |
| HF Energy | -956.396634 |
| Nuclear repulsion energy | 147.894010 |
| 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' | 828 | 784 | 86.30 | |||
| 2 | A' | 568 | 538 | 43.23 | |||
| 3 | A' | 277 | 262 | 1.93 |
| A | B | C |
|---|---|---|
| 0.72765 | 0.15592 | 0.12840 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.827 | 0.000 |
| F2 | 1.558 | 0.441 | 0.000 |
| Cl3 | -0.825 | -1.012 | 0.000 |
| S1 | F2 | Cl3 | |
|---|---|---|---|
| S1 | 1.6055 | 2.0152 | F2 | 1.6055 | 2.7915 | Cl3 | 2.0152 | 2.7915 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | Cl3 | 100.272 |