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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C4V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1356.068863 |
| Energy at 298.15K | -1356.073113 |
| HF Energy | -1354.311766 |
| Nuclear repulsion energy | 635.858825 |
| 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 | 862 | 835 | ||||
| 2 | A1 | 701 | 680 | ||||
| 3 | A1 | 399 | 387 | ||||
| 4 | B1 | 494 | 479 | ||||
| 5 | B2 | 569 | 551 | ||||
| 6 | B2 | 569 | 551 | ||||
| 7 | B2 | 433 | 420 | ||||
| 8 | B2 | 433 | 420 | ||||
| 8 | B2 | 334 | 323 | ||||
| 9 | B2 | 265 | 256 | ||||
| 9 | B2 | 264 | 256 | ||||
| 10 | E | 925 | 896 | ||||
| 10 | E | 925 | 896 | ||||
| 11 | E | 632 | 613 | ||||
| 11 | E | 595 | 577 |
| A | B | C |
|---|---|---|
| 0.08815 | 0.05961 | 0.05961 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.262 |
| Cl2 | 0.000 | 0.000 | 1.811 |
| F3 | 0.000 | 1.586 | -0.278 |
| F4 | 1.586 | 0.000 | -0.278 |
| F5 | 0.000 | -1.586 | -0.278 |
| F6 | -1.586 | 0.000 | -0.278 |
| F7 | 0.000 | 0.000 | -1.841 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0730 | 1.5865 | 1.5865 | 1.5865 | 1.5865 | 1.5794 | Cl2 | 2.0730 | 2.6234 | 2.6234 | 2.6234 | 2.6234 | 3.6524 | F3 | 1.5865 | 2.6234 | 2.2435 | 3.1727 | 2.2435 | 2.2269 | F4 | 1.5865 | 2.6234 | 2.2435 | 2.2435 | 3.1727 | 2.2269 | F5 | 1.5865 | 2.6234 | 3.1727 | 2.2435 | 2.2435 | 2.2269 | F6 | 1.5865 | 2.6234 | 2.2435 | 3.1727 | 2.2435 | 2.2269 | F7 | 1.5794 | 3.6524 | 2.2269 | 2.2269 | 2.2269 | 2.2269 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.596 | Cl2 | S1 | F4 | 90.596 | |
| Cl2 | S1 | F5 | 90.596 | Cl2 | S1 | F6 | 90.596 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.994 | |
| F3 | S1 | F5 | 178.809 | F3 | S1 | F6 | 89.994 | |
| F3 | S1 | F7 | 89.404 | F4 | S1 | F5 | 89.994 | |
| F4 | S1 | F6 | 178.809 | F4 | S1 | F7 | 89.404 | |
| F5 | S1 | F6 | 89.994 | F5 | S1 | F7 | 89.404 | |
| F6 | S1 | F7 | 89.404 |