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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 | -1355.296168 |
| Energy at 298.15K | -1355.300329 |
| HF Energy | -1354.038500 |
| Nuclear repulsion energy | 625.536512 |
| 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 | 881 | 839 | 439.09 | |||
| 2 | A1 | 695 | 662 | 2.87 | |||
| 3 | A1 | 587 | 559 | 92.35 | |||
| 4 | A1 | 402 | 383 | 3.76 | |||
| 5 | B1 | 468 | 446 | 0.00 | |||
| 6 | B2 | 648 | 617 | 0.00 | |||
| 7 | B2 | 326 | 311 | 0.00 | |||
| 8 | E | 956 | 910 | 352.32 | |||
| 8 | E | 956 | 910 | 352.32 | |||
| 9 | E | 546 | 520 | 20.01 | |||
| 9 | E | 546 | 520 | 20.01 | |||
| 10 | E | 419 | 399 | 1.32 | |||
| 10 | E | 419 | 399 | 1.32 | |||
| 11 | E | 260 | 247 | 0.03 | |||
| 11 | E | 260 | 247 | 0.03 |
| A | B | C |
|---|---|---|
| 0.08450 | 0.05814 | 0.05814 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.256 |
| Cl2 | 0.000 | 0.000 | 1.820 |
| F3 | 0.000 | 1.620 | -0.278 |
| F4 | 1.620 | 0.000 | -0.278 |
| F5 | 0.000 | -1.620 | -0.278 |
| F6 | -1.620 | 0.000 | -0.278 |
| F7 | 0.000 | 0.000 | -1.870 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0764 | 1.6203 | 1.6203 | 1.6203 | 1.6203 | 1.6137 | Cl2 | 2.0764 | 2.6506 | 2.6506 | 2.6506 | 2.6506 | 3.6901 | F3 | 1.6203 | 2.6506 | 2.2913 | 3.2404 | 2.2913 | 2.2717 | F4 | 1.6203 | 2.6506 | 2.2913 | 2.2913 | 3.2404 | 2.2717 | F5 | 1.6203 | 2.6506 | 3.2404 | 2.2913 | 2.2913 | 2.2717 | F6 | 1.6203 | 2.6506 | 2.2913 | 3.2404 | 2.2913 | 2.2717 | F7 | 1.6137 | 3.6901 | 2.2717 | 2.2717 | 2.2717 | 2.2717 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.755 | Cl2 | S1 | F4 | 90.755 | |
| Cl2 | S1 | F5 | 90.755 | Cl2 | S1 | F6 | 90.755 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.990 | |
| F3 | S1 | F5 | 178.490 | F3 | S1 | F6 | 89.990 | |
| F3 | S1 | F7 | 89.245 | F4 | S1 | F5 | 89.990 | |
| F4 | S1 | F6 | 178.490 | F4 | S1 | F7 | 89.245 | |
| F5 | S1 | F6 | 89.990 | F5 | S1 | F7 | 89.245 | |
| F6 | S1 | F7 | 89.245 |