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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 | -871.119645 |
| Energy at 298.15K | -871.123090 |
| HF Energy | -869.964941 |
| Nuclear repulsion energy | 402.678853 |
| 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 | 1329 | 1280 | ||||
| 2 | A1 | 752 | 725 | ||||
| 3 | A1 | 613 | 590 | ||||
| 4 | A1 | 527 | 508 | ||||
| 5 | A1 | 184 | 177 | ||||
| 6 | A2 | 502 | 484 | ||||
| 7 | B1 | 901 | 868 | ||||
| 8 | B1 | 512 | 493 | ||||
| 9 | B1 | 229 | 221 | ||||
| 10 | B2 | 884 | 852 | ||||
| 11 | B2 | 589 | 568 | ||||
| 12 | B2 | 514 | 495 |
| A | B | C |
|---|---|---|
| 0.13017 | 0.10180 | 0.10164 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.148 |
| O2 | 0.000 | 0.000 | 1.596 |
| F3 | 0.000 | 1.630 | -0.062 |
| F4 | 0.000 | -1.630 | -0.062 |
| F5 | 1.307 | 0.000 | -0.779 |
| F6 | -1.307 | 0.000 | -0.779 |
| S1 | O2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.4485 | 1.6437 | 1.6437 | 1.6019 | 1.6019 | O2 | 1.4485 | 2.3257 | 2.3257 | 2.7107 | 2.7107 | F3 | 1.6437 | 2.3257 | 3.2604 | 2.2086 | 2.2086 | F4 | 1.6437 | 2.3257 | 3.2604 | 2.2086 | 2.2086 | F5 | 1.6019 | 2.7107 | 2.2086 | 2.2086 | 2.6134 | F6 | 1.6019 | 2.7107 | 2.2086 | 2.2086 | 2.6134 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | S1 | F3 | 97.348 | O2 | S1 | F4 | 97.348 | |
| O2 | S1 | F5 | 125.339 | O2 | S1 | F6 | 125.339 | |
| F3 | S1 | F4 | 165.303 | F3 | S1 | F5 | 85.757 | |
| F3 | S1 | F6 | 85.757 | F4 | S1 | F5 | 85.757 | |
| F4 | S1 | F6 | 85.757 | F5 | S1 | F6 | 109.323 |