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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 | -871.026088 |
| Energy at 298.15K | -871.029634 |
| HF Energy | -869.957884 |
| Nuclear repulsion energy | 406.395747 |
| 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 | 1354 | 1284 | ||||
| 2 | A1 | 777 | 737 | ||||
| 3 | A1 | 630 | 597 | ||||
| 4 | A1 | 541 | 513 | ||||
| 5 | A1 | 170 | 161 | ||||
| 6 | A2 | 533 | 505 | ||||
| 7 | B1 | 929 | 881 | ||||
| 8 | B1 | 535 | 507 | ||||
| 9 | B1 | 269 | 255 | ||||
| 10 | B2 | 905 | 859 | ||||
| 11 | B2 | 604 | 572 | ||||
| 12 | B2 | 519 | 492 |
| A | B | C |
|---|---|---|
| 0.13160 | 0.10544 | 0.10243 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.143 |
| O2 | 0.000 | 0.000 | 1.583 |
| F3 | 0.000 | 1.607 | -0.094 |
| F4 | 0.000 | -1.607 | -0.094 |
| F5 | 1.322 | 0.000 | -0.737 |
| F6 | -1.322 | 0.000 | -0.737 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4394 | 1.6248 | 1.6248 | 1.5885 | 1.5885 | O2 | 1.4394 | 2.3225 | 2.3225 | 2.6703 | 2.6703 | F3 | 1.6248 | 2.3225 | 3.2149 | 2.1785 | 2.1785 | F4 | 1.6248 | 2.3225 | 3.2149 | 2.1785 | 2.1785 | F5 | 1.5885 | 2.6703 | 2.1785 | 2.1785 | 2.6438 | F6 | 1.5885 | 2.6703 | 2.1785 | 2.1785 | 2.6438 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 98.386 | O2 | S1 | F4 | 98.386 | |
| O2 | S1 | F5 | 123.675 | O2 | S1 | F6 | 123.675 | |
| F3 | S1 | F4 | 163.227 | F3 | S1 | F5 | 85.362 | |
| F3 | S1 | F6 | 85.362 | F4 | S1 | F5 | 85.362 | |
| F4 | S1 | F6 | 85.362 | F5 | S1 | F6 | 112.651 |