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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 | -1355.580275 |
| Energy at 298.15K | -1355.584590 |
| HF Energy | -1354.239395 |
| Nuclear repulsion energy | 633.810041 |
| 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 | 870 | 814 | 467.61 | |||
| 2 | A1 | 704 | 659 | 11.42 | |||
| 3 | A1 | 605 | 566 | 90.24 | |||
| 4 | A1 | 403 | 377 | 1.71 | |||
| 5 | B1 | 502 | 469 | 0.00 | |||
| 6 | B2 | 644 | 602 | 0.00 | |||
| 7 | B2 | 342 | 320 | 0.00 | |||
| 8 | E | 953 | 891 | 397.58 | |||
| 8 | E | 953 | 891 | 397.58 | |||
| 9 | E | 579 | 542 | 20.96 | |||
| 9 | E | 579 | 542 | 20.96 | |||
| 10 | E | 440 | 411 | 1.62 | |||
| 10 | E | 440 | 411 | 1.62 | |||
| 11 | E | 266 | 248 | 0.04 | |||
| 11 | E | 266 | 248 | 0.04 |
| A | B | C |
|---|---|---|
| 0.08780 | 0.05910 | 0.05910 |
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 | 1.823 |
| F3 | 0.000 | 1.590 | -0.284 |
| F4 | 1.590 | 0.000 | -0.284 |
| F5 | 0.000 | -1.590 | -0.284 |
| F6 | -1.590 | 0.000 | -0.284 |
| F7 | 0.000 | 0.000 | -1.846 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0823 | 1.5897 | 1.5897 | 1.5897 | 1.5897 | 1.5869 | Cl2 | 2.0823 | 2.6397 | 2.6397 | 2.6397 | 2.6397 | 3.6692 | F3 | 1.5897 | 2.6397 | 2.2479 | 3.1790 | 2.2479 | 2.2283 | F4 | 1.5897 | 2.6397 | 2.2479 | 2.2479 | 3.1790 | 2.2283 | F5 | 1.5897 | 2.6397 | 3.1790 | 2.2479 | 2.2479 | 2.2283 | F6 | 1.5897 | 2.6397 | 2.2479 | 3.1790 | 2.2479 | 2.2283 | F7 | 1.5869 | 3.6692 | 2.2283 | 2.2283 | 2.2283 | 2.2283 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.907 | Cl2 | S1 | F4 | 90.907 | |
| Cl2 | S1 | F5 | 90.907 | Cl2 | S1 | F6 | 90.907 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.986 | |
| F3 | S1 | F5 | 178.186 | F3 | S1 | F6 | 89.986 | |
| F3 | S1 | F7 | 89.093 | F4 | S1 | F5 | 89.986 | |
| F4 | S1 | F6 | 178.186 | F4 | S1 | F7 | 89.093 | |
| F5 | S1 | F6 | 89.986 | F5 | S1 | F7 | 89.093 | |
| F6 | S1 | F7 | 89.093 |