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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 | -1355.235531 |
| Energy at 298.15K | -1355.239645 |
| HF Energy | -1354.016993 |
| Nuclear repulsion energy | 629.547856 |
| 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 | 861 | 814 | 429.67 | |||
| 2 | A1 | 693 | 656 | 9.81 | |||
| 3 | A1 | 587 | 555 | 90.03 | |||
| 4 | A1 | 401 | 379 | 0.50 | |||
| 5 | B1 | 472 | 446 | 0.00 | |||
| 6 | B2 | 633 | 599 | 0.00 | |||
| 7 | B2 | 323 | 306 | 0.00 | |||
| 8 | E | 934 | 883 | 381.27 | |||
| 8 | E | 934 | 883 | 381.27 | |||
| 9 | E | 548 | 519 | 19.22 | |||
| 9 | E | 548 | 519 | 19.22 | |||
| 10 | E | 420 | 397 | 1.11 | |||
| 10 | E | 420 | 397 | 1.11 | |||
| 11 | E | 257 | 243 | 0.00 | |||
| 11 | E | 257 | 243 | 0.00 |
| A | B | C |
|---|---|---|
| 0.08587 | 0.05871 | 0.05871 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.252 |
| Cl2 | 0.000 | 0.000 | 1.817 |
| F3 | 0.000 | 1.607 | -0.282 |
| F4 | 1.607 | 0.000 | -0.282 |
| F5 | 0.000 | -1.607 | -0.282 |
| F6 | -1.607 | 0.000 | -0.282 |
| F7 | 0.000 | 0.000 | -1.856 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0691 | 1.6076 | 1.6076 | 1.6076 | 1.6076 | 1.6036 | Cl2 | 2.0691 | 2.6441 | 2.6441 | 2.6441 | 2.6441 | 3.6728 | F3 | 1.6076 | 2.6441 | 2.2730 | 3.2145 | 2.2730 | 2.2491 | F4 | 1.6076 | 2.6441 | 2.2730 | 2.2730 | 3.2145 | 2.2491 | F5 | 1.6076 | 2.6441 | 3.2145 | 2.2730 | 2.2730 | 2.2491 | F6 | 1.6076 | 2.6441 | 2.2730 | 3.2145 | 2.2730 | 2.2491 | F7 | 1.6036 | 3.6728 | 2.2491 | 2.2491 | 2.2491 | 2.2491 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 91.083 | Cl2 | S1 | F4 | 91.083 | |
| Cl2 | S1 | F5 | 91.083 | Cl2 | S1 | F6 | 91.083 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.980 | |
| F3 | S1 | F5 | 177.834 | F3 | S1 | F6 | 89.980 | |
| F3 | S1 | F7 | 88.917 | F4 | S1 | F5 | 89.980 | |
| F4 | S1 | F6 | 177.834 | F4 | S1 | F7 | 88.917 | |
| F5 | S1 | F6 | 89.980 | F5 | S1 | F7 | 88.917 | |
| F6 | S1 | F7 | 88.917 |