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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 | -1355.294392 |
| Energy at 298.15K | -1355.298670 |
| HF Energy | -1354.041219 |
| Nuclear repulsion energy | 628.342186 |
| 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 | 908 | 861 | 434.22 | |||
| 2 | A1 | 716 | 679 | 3.08 | |||
| 3 | A1 | 603 | 571 | 100.82 | |||
| 4 | A1 | 406 | 385 | 2.25 | |||
| 5 | B1 | 478 | 453 | 0.00 | |||
| 6 | B2 | 670 | 635 | 0.00 | |||
| 7 | B2 | 336 | 318 | 0.00 | |||
| 8 | E | 985 | 934 | 355.01 | |||
| 8 | E | 985 | 934 | 355.01 | |||
| 9 | E | 559 | 530 | 22.68 | |||
| 9 | E | 559 | 530 | 22.68 | |||
| 10 | E | 427 | 405 | 1.41 | |||
| 10 | E | 427 | 405 | 1.41 | |||
| 11 | E | 265 | 251 | 0.04 | |||
| 11 | E | 265 | 251 | 0.04 |
| A | B | C |
|---|---|---|
| 0.08558 | 0.05848 | 0.05848 |
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 | 1.820 |
| F3 | 0.000 | 1.610 | -0.280 |
| F4 | 1.610 | 0.000 | -0.280 |
| F5 | 0.000 | -1.610 | -0.280 |
| F6 | -1.610 | 0.000 | -0.280 |
| F7 | 0.000 | 0.000 | -1.861 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0778 | 1.6102 | 1.6102 | 1.6102 | 1.6102 | 1.6040 | Cl2 | 2.0778 | 2.6464 | 2.6464 | 2.6464 | 2.6464 | 3.6818 | F3 | 1.6102 | 2.6464 | 2.2769 | 3.2201 | 2.2769 | 2.2569 | F4 | 1.6102 | 2.6464 | 2.2769 | 2.2769 | 3.2201 | 2.2569 | F5 | 1.6102 | 2.6464 | 3.2201 | 2.2769 | 2.2769 | 2.2569 | F6 | 1.6102 | 2.6464 | 2.2769 | 3.2201 | 2.2769 | 2.2569 | F7 | 1.6040 | 3.6818 | 2.2569 | 2.2569 | 2.2569 | 2.2569 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.799 | Cl2 | S1 | F4 | 90.799 | |
| Cl2 | S1 | F5 | 90.799 | Cl2 | S1 | F6 | 90.799 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.989 | |
| F3 | S1 | F5 | 178.402 | F3 | S1 | F6 | 89.989 | |
| F3 | S1 | F7 | 89.201 | F4 | S1 | F5 | 89.989 | |
| F4 | S1 | F6 | 178.402 | F4 | S1 | F7 | 89.201 | |
| F5 | S1 | F6 | 89.989 | F5 | S1 | F7 | 89.201 | |
| F6 | S1 | F7 | 89.201 |