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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 | -1355.338718 |
| Energy at 298.15K | -1355.342832 |
| HF Energy | -1354.037682 |
| Nuclear repulsion energy | 624.212802 |
| 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 | 880 | 838 | ||||
| 2 | A1 | 688 | 655 | ||||
| 3 | A1 | 584 | 556 | ||||
| 4 | A1 | 391 | 372 | ||||
| 5 | B1 | 464 | 442 | ||||
| 6 | B2 | 647 | 617 | ||||
| 7 | B2 | 325 | 310 | ||||
| 8 | E | 954 | 909 | ||||
| 8 | E | 954 | 909 | ||||
| 9 | E | 541 | 516 | ||||
| 9 | E | 541 | 516 | ||||
| 10 | E | 414 | 395 | ||||
| 10 | E | 414 | 395 | ||||
| 11 | E | 256 | 244 | ||||
| 11 | E | 256 | 244 |
| A | B | C |
|---|---|---|
| 0.08436 | 0.05777 | 0.05777 |
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 | 1.830 |
| F3 | 0.000 | 1.622 | -0.281 |
| F4 | 1.622 | 0.000 | -0.281 |
| F5 | 0.000 | -1.622 | -0.281 |
| F6 | -1.622 | 0.000 | -0.281 |
| F7 | 0.000 | 0.000 | -1.874 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0887 | 1.6217 | 1.6217 | 1.6217 | 1.6217 | 1.6149 | Cl2 | 2.0887 | 2.6616 | 2.6616 | 2.6616 | 2.6616 | 3.7036 | F3 | 1.6217 | 2.6616 | 2.2932 | 3.2431 | 2.2932 | 2.2731 | F4 | 1.6217 | 2.6616 | 2.2932 | 2.2932 | 3.2431 | 2.2731 | F5 | 1.6217 | 2.6616 | 3.2431 | 2.2932 | 2.2932 | 2.2731 | F6 | 1.6217 | 2.6616 | 2.2932 | 3.2431 | 2.2932 | 2.2731 | F7 | 1.6149 | 3.7036 | 2.2731 | 2.2731 | 2.2731 | 2.2731 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.776 | Cl2 | S1 | F4 | 90.776 | |
| Cl2 | S1 | F5 | 90.776 | Cl2 | S1 | F6 | 90.776 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.989 | |
| F3 | S1 | F5 | 178.448 | F3 | S1 | F6 | 89.989 | |
| F3 | S1 | F7 | 89.224 | F4 | S1 | F5 | 89.989 | |
| F4 | S1 | F6 | 178.448 | F4 | S1 | F7 | 89.224 | |
| F5 | S1 | F6 | 89.989 | F5 | S1 | F7 | 89.224 | |
| F6 | S1 | F7 | 89.224 |