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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -871.756757 |
| Energy at 298.15K | -871.760393 |
| HF Energy | -870.246563 |
| Nuclear repulsion energy | 413.597448 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1384 | 1384 | ||||
| 2 | A1 | 789 | 789 | ||||
| 3 | A1 | 595 | 595 | ||||
| 4 | A1 | 566 | 566 | ||||
| 5 | A1 | 179 | 179 | ||||
| 6 | A2 | 558 | 558 | ||||
| 7 | B1 | 927 | 927 | ||||
| 8 | B1 | 557 | 557 | ||||
| 9 | B1 | 259 | 259 | ||||
| 10 | B2 | 839 | 839 | ||||
| 11 | B2 | 634 | 634 | ||||
| 12 | B2 | 550 | 550 |
| A | B | C |
|---|---|---|
| 0.13754 | 0.10826 | 0.10610 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.135 |
| O2 | 0.000 | 0.000 | 1.554 |
| F3 | 0.000 | 1.590 | -0.079 |
| F4 | 0.000 | -1.590 | -0.079 |
| F5 | 1.286 | 0.000 | -0.731 |
| F6 | -1.286 | 0.000 | -0.731 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4189 | 1.6040 | 1.6040 | 1.5503 | 1.5503 | O2 | 1.4189 | 2.2789 | 2.2789 | 2.6216 | 2.6216 | F3 | 1.6040 | 2.2789 | 3.1792 | 2.1461 | 2.1461 | F4 | 1.6040 | 2.2789 | 3.1792 | 2.1461 | 2.1461 | F5 | 1.5503 | 2.6216 | 2.1461 | 2.1461 | 2.5725 | F6 | 1.5503 | 2.6216 | 2.1461 | 2.1461 | 2.5725 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 97.668 | O2 | S1 | F4 | 97.668 | |
| O2 | S1 | F5 | 123.935 | O2 | S1 | F6 | 123.935 | |
| F3 | S1 | F4 | 164.664 | F3 | S1 | F5 | 85.728 | |
| F3 | S1 | F6 | 85.728 | F4 | S1 | F5 | 85.728 | |
| F4 | S1 | F6 | 85.728 | F5 | S1 | F6 | 112.131 |