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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 | -1355.738003 |
| Energy at 298.15K | -1355.742156 |
| HF Energy | -1354.235790 |
| Nuclear repulsion energy | 630.159761 |
| 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 | 832 | 793 | 474.82 | |||
| 2 | A1 | 672 | 640 | 11.36 | |||
| 3 | A1 | 584 | 556 | 73.29 | |||
| 4 | A1 | 398 | 379 | 2.50 | |||
| 5 | B1 | 487 | 464 | 0.00 | |||
| 6 | B2 | 610 | 582 | 0.00 | |||
| 7 | B2 | 332 | 316 | 0.00 | |||
| 8 | E | 907 | 864 | 400.18 | |||
| 8 | E | 907 | 864 | 400.18 | |||
| 9 | E | 561 | 534 | 16.49 | |||
| 9 | E | 561 | 534 | 16.49 | |||
| 10 | E | 428 | 408 | 1.46 | |||
| 10 | E | 428 | 408 | 1.46 | |||
| 11 | E | 261 | 248 | 0.03 | |||
| 11 | E | 261 | 248 | 0.03 |
| A | B | C |
|---|---|---|
| 0.08633 | 0.05867 | 0.05867 |
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 | 1.822 |
| F3 | 0.000 | 1.603 | -0.282 |
| F4 | 1.603 | 0.000 | -0.282 |
| F5 | 0.000 | -1.603 | -0.282 |
| F6 | -1.603 | 0.000 | -0.282 |
| F7 | 0.000 | 0.000 | -1.856 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0785 | 1.6032 | 1.6032 | 1.6032 | 1.6032 | 1.5994 | Cl2 | 2.0785 | 2.6455 | 2.6455 | 2.6455 | 2.6455 | 3.6779 | F3 | 1.6032 | 2.6455 | 2.2669 | 3.2059 | 2.2669 | 2.2461 | F4 | 1.6032 | 2.6455 | 2.2669 | 2.2669 | 3.2059 | 2.2461 | F5 | 1.6032 | 2.6455 | 3.2059 | 2.2669 | 2.2669 | 2.2461 | F6 | 1.6032 | 2.6455 | 2.2669 | 3.2059 | 2.2669 | 2.2461 | F7 | 1.5994 | 3.6779 | 2.2461 | 2.2461 | 2.2461 | 2.2461 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.931 | Cl2 | S1 | F4 | 90.931 | |
| Cl2 | S1 | F5 | 90.931 | Cl2 | S1 | F6 | 90.931 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.985 | |
| F3 | S1 | F5 | 178.138 | F3 | S1 | F6 | 89.985 | |
| F3 | S1 | F7 | 89.069 | F4 | S1 | F5 | 89.985 | |
| F4 | S1 | F6 | 178.138 | F4 | S1 | F7 | 89.069 | |
| F5 | S1 | F6 | 89.985 | F5 | S1 | F7 | 89.069 | |
| F6 | S1 | F7 | 89.069 |