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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 | -672.057187 |
| Energy at 298.15K | -672.060411 |
| HF Energy | -671.256877 |
| Nuclear repulsion energy | 188.550736 |
| 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' | 1297 | 1258 | ||||
| 2 | A' | 731 | 709 | ||||
| 3 | A' | 482 | 468 | ||||
| 4 | A' | 336 | 326 | ||||
| 5 | A" | 679 | 658 | ||||
| 6 | A" | 358 | 347 |
| A | B | C |
|---|---|---|
| 0.27008 | 0.26235 | 0.15536 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.249 | 0.372 | 0.000 |
| O2 | -1.060 | 0.978 | 0.000 |
| F3 | 0.249 | -0.765 | 1.185 |
| F4 | 0.249 | -0.765 | -1.185 |
| S1 | O2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.4430 | 1.6420 | 1.6420 | O2 | 1.4430 | 2.4812 | 2.4812 | F3 | 1.6420 | 2.4812 | 2.3695 | F4 | 1.6420 | 2.4812 | 2.3695 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 106.901 | O2 | S1 | F4 | 106.901 | |
| F3 | S1 | F4 | 92.360 |