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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 | -1355.345415 |
| Energy at 298.15K | -1355.349487 |
| HF Energy | -1354.036660 |
| Nuclear repulsion energy | 623.273100 |
| 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 | 872 | 843 | ||||
| 2 | A1 | 681 | 658 | ||||
| 3 | A1 | 578 | 559 | ||||
| 4 | A1 | 388 | 375 | ||||
| 5 | B1 | 461 | 446 | ||||
| 6 | B2 | 641 | 620 | ||||
| 7 | B2 | 322 | 311 | ||||
| 8 | E | 946 | 914 | ||||
| 8 | E | 946 | 914 | ||||
| 9 | E | 537 | 519 | ||||
| 9 | E | 537 | 519 | ||||
| 10 | E | 411 | 397 | ||||
| 10 | E | 411 | 397 | ||||
| 11 | E | 254 | 246 | ||||
| 11 | E | 254 | 246 |
| A | B | C |
|---|---|---|
| 0.08406 | 0.05762 | 0.05762 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.259 |
| Cl2 | 0.000 | 0.000 | 1.831 |
| F3 | 0.000 | 1.625 | -0.280 |
| F4 | 1.625 | 0.000 | -0.280 |
| F5 | 0.000 | -1.625 | -0.280 |
| F6 | -1.625 | 0.000 | -0.280 |
| F7 | 0.000 | 0.000 | -1.877 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0903 | 1.6247 | 1.6247 | 1.6247 | 1.6247 | 1.6176 | Cl2 | 2.0903 | 2.6642 | 2.6642 | 2.6642 | 2.6642 | 3.7079 | F3 | 1.6247 | 2.6642 | 2.2974 | 3.2490 | 2.2974 | 2.2775 | F4 | 1.6247 | 2.6642 | 2.2974 | 2.2974 | 3.2490 | 2.2775 | F5 | 1.6247 | 2.6642 | 3.2490 | 2.2974 | 2.2974 | 2.2775 | F6 | 1.6247 | 2.6642 | 2.2974 | 3.2490 | 2.2974 | 2.2775 | F7 | 1.6176 | 3.7079 | 2.2775 | 2.2775 | 2.2775 | 2.2775 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.751 | Cl2 | S1 | F4 | 90.751 | |
| Cl2 | S1 | F5 | 90.751 | Cl2 | S1 | F6 | 90.751 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.990 | |
| F3 | S1 | F5 | 178.497 | F3 | S1 | F6 | 89.990 | |
| F3 | S1 | F7 | 89.249 | F4 | S1 | F5 | 89.990 | |
| F4 | S1 | F6 | 178.497 | F4 | S1 | F7 | 89.249 | |
| F5 | S1 | F6 | 89.990 | F5 | S1 | F7 | 89.249 | |
| F6 | S1 | F7 | 89.249 |