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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 | -871.129646 |
| Energy at 298.15K | -871.133027 |
| HF Energy | -869.962650 |
| Nuclear repulsion energy | 401.197617 |
| 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 | 1324 | 1278 | ||||
| 2 | A1 | 735 | 709 | ||||
| 3 | A1 | 601 | 580 | ||||
| 4 | A1 | 519 | 501 | ||||
| 5 | A1 | 178 | 172 | ||||
| 6 | A2 | 496 | 479 | ||||
| 7 | B1 | 885 | 854 | ||||
| 8 | B1 | 505 | 487 | ||||
| 9 | B1 | 226 | 218 | ||||
| 10 | B2 | 870 | 840 | ||||
| 11 | B2 | 580 | 559 | ||||
| 12 | B2 | 506 | 489 |
| A | B | C |
|---|---|---|
| 0.12913 | 0.10116 | 0.10086 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.149 |
| O2 | 0.000 | 0.000 | 1.603 |
| F3 | 0.000 | 1.635 | -0.066 |
| F4 | 0.000 | -1.635 | -0.066 |
| F5 | 1.313 | 0.000 | -0.780 |
| F6 | -1.313 | 0.000 | -0.780 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4534 | 1.6494 | 1.6494 | 1.6084 | 1.6084 | O2 | 1.4534 | 2.3362 | 2.3362 | 2.7202 | 2.7202 | F3 | 1.6494 | 2.3362 | 3.2708 | 2.2155 | 2.2155 | F4 | 1.6494 | 2.3362 | 3.2708 | 2.2155 | 2.2155 | F5 | 1.6084 | 2.7202 | 2.2155 | 2.2155 | 2.6263 | F6 | 1.6084 | 2.7202 | 2.2155 | 2.2155 | 2.6263 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 97.485 | O2 | S1 | F4 | 97.485 | |
| O2 | S1 | F5 | 125.273 | O2 | S1 | F6 | 125.273 | |
| F3 | S1 | F4 | 165.031 | F3 | S1 | F5 | 85.686 | |
| F3 | S1 | F6 | 85.686 | F4 | S1 | F5 | 85.686 | |
| F4 | S1 | F6 | 85.686 | F5 | S1 | F6 | 109.454 |