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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 | -1355.553722 |
| Energy at 298.15K | -1355.557610 |
| HF Energy | -1354.103329 |
| Nuclear repulsion energy | 620.820203 |
| 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 | 874 | 854 | ||||
| 2 | A1 | 694 | 678 | ||||
| 3 | A1 | 575 | 561 | ||||
| 4 | A1 | 387 | 378 | ||||
| 5 | B1 | 463 | 452 | ||||
| 6 | B2 | 648 | 633 | ||||
| 7 | B2 | 316 | 309 | ||||
| 8 | E | 957 | 935 | ||||
| 8 | E | 957 | 935 | ||||
| 9 | E | 534 | 522 | ||||
| 9 | E | 534 | 522 | ||||
| 10 | E | 409 | 400 | ||||
| 10 | E | 409 | 400 | ||||
| 11 | E | 248 | 242 | ||||
| 11 | E | 248 | 242 |
| A | B | C |
|---|---|---|
| 0.08335 | 0.05719 | 0.05719 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.257 |
| Cl2 | 0.000 | 0.000 | 1.838 |
| F3 | 0.000 | 1.631 | -0.283 |
| F4 | 1.631 | 0.000 | -0.283 |
| F5 | 0.000 | -1.631 | -0.283 |
| F6 | -1.631 | 0.000 | -0.283 |
| F7 | 0.000 | 0.000 | -1.883 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0947 | 1.6316 | 1.6316 | 1.6316 | 1.6316 | 1.6259 | Cl2 | 2.0947 | 2.6755 | 2.6755 | 2.6755 | 2.6755 | 3.7206 | F3 | 1.6316 | 2.6755 | 2.3072 | 3.2629 | 2.3072 | 2.2851 | F4 | 1.6316 | 2.6755 | 2.3072 | 2.3072 | 3.2629 | 2.2851 | F5 | 1.6316 | 2.6755 | 3.2629 | 2.3072 | 2.3072 | 2.2851 | F6 | 1.6316 | 2.6755 | 2.3072 | 3.2629 | 2.3072 | 2.2851 | F7 | 1.6259 | 3.7206 | 2.2851 | 2.2851 | 2.2851 | 2.2851 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.906 | Cl2 | S1 | F4 | 90.906 | |
| Cl2 | S1 | F5 | 90.906 | Cl2 | S1 | F6 | 90.906 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.986 | |
| F3 | S1 | F5 | 178.188 | F3 | S1 | F6 | 89.986 | |
| F3 | S1 | F7 | 89.094 | F4 | S1 | F5 | 89.986 | |
| F4 | S1 | F6 | 178.188 | F4 | S1 | F7 | 89.094 | |
| F5 | S1 | F6 | 89.986 | F5 | S1 | F7 | 89.094 | |
| F6 | S1 | F7 | 89.094 |