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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 | -144.893272 |
| Energy at 298.15K | -144.897246 |
| HF Energy | -143.758028 |
| Nuclear repulsion energy | 231.978262 |
| 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 | 828 | 786 | 446.18 | |||
| 2 | A1 | 664 | 631 | 7.03 | |||
| 3 | A1 | 571 | 542 | 68.79 | |||
| 4 | A1 | 406 | 385 | 0.55 | |||
| 5 | B1 | 467 | 443 | 0.00 | |||
| 6 | B2 | 605 | 574 | 0.00 | |||
| 7 | B2 | 322 | 305 | 0.00 | |||
| 8 | E | 894 | 849 | 385.90 | |||
| 8 | E | 894 | 849 | 385.90 | |||
| 9 | E | 537 | 510 | 15.64 | |||
| 9 | E | 537 | 510 | 15.64 | |||
| 10 | E | 413 | 392 | 1.44 | |||
| 10 | E | 413 | 392 | 1.44 | |||
| 11 | E | 255 | 242 | 0.03 | |||
| 11 | E | 255 | 242 | 0.03 |
| A | B | C |
|---|---|---|
| 0.08421 | 0.05786 | 0.05786 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.255 |
| Cl2 | 0.000 | 0.000 | 1.826 |
| F3 | 0.000 | 1.623 | -0.281 |
| F4 | 1.623 | 0.000 | -0.281 |
| F5 | 0.000 | -1.623 | -0.281 |
| F6 | -1.623 | 0.000 | -0.281 |
| F7 | 0.000 | 0.000 | -1.873 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0804 | 1.6233 | 1.6233 | 1.6233 | 1.6233 | 1.6182 | Cl2 | 2.0804 | 2.6595 | 2.6595 | 2.6595 | 2.6595 | 3.6987 | F3 | 1.6233 | 2.6595 | 2.2954 | 3.2461 | 2.2954 | 2.2734 | F4 | 1.6233 | 2.6595 | 2.2954 | 2.2954 | 3.2461 | 2.2734 | F5 | 1.6233 | 2.6595 | 3.2461 | 2.2954 | 2.2954 | 2.2734 | F6 | 1.6233 | 2.6595 | 2.2954 | 3.2461 | 2.2954 | 2.2734 | F7 | 1.6182 | 3.6987 | 2.2734 | 2.2734 | 2.2734 | 2.2734 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.929 | Cl2 | S1 | F4 | 90.929 | |
| Cl2 | S1 | F5 | 90.929 | Cl2 | S1 | F6 | 90.929 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.985 | |
| F3 | S1 | F5 | 178.143 | F3 | S1 | F6 | 89.985 | |
| F3 | S1 | F7 | 89.071 | F4 | S1 | F5 | 89.985 | |
| F4 | S1 | F6 | 178.143 | F4 | S1 | F7 | 89.071 | |
| F5 | S1 | F6 | 89.985 | F5 | S1 | F7 | 89.071 | |
| F6 | S1 | F7 | 89.071 |