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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 | -1355.216564 |
| Energy at 298.15K | -1355.220751 |
| HF Energy | -1354.018433 |
| Nuclear repulsion energy | 631.072644 |
| 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 | 873 | 823 | 437.04 | |||
| 2 | A1 | 705 | 664 | 10.44 | |||
| 3 | A1 | 596 | 561 | 92.87 | |||
| 4 | A1 | 405 | 382 | 0.62 | |||
| 5 | B1 | 480 | 452 | 0.00 | |||
| 6 | B2 | 643 | 606 | 0.00 | |||
| 7 | B2 | 328 | 309 | 0.00 | |||
| 8 | E | 947 | 893 | 383.74 | |||
| 8 | E | 947 | 893 | 383.74 | |||
| 9 | E | 557 | 525 | 19.94 | |||
| 9 | E | 557 | 525 | 19.94 | |||
| 10 | E | 426 | 401 | 1.10 | |||
| 10 | E | 426 | 401 | 1.10 | |||
| 11 | E | 260 | 245 | 0.00 | |||
| 11 | E | 260 | 245 | 0.00 |
| A | B | C |
|---|---|---|
| 0.08637 | 0.05895 | 0.05895 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.252 |
| Cl2 | 0.000 | 0.000 | 1.815 |
| 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 | -1.852 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0671 | 1.6029 | 1.6029 | 1.6029 | 1.6029 | 1.5993 | Cl2 | 2.0671 | 2.6389 | 2.6389 | 2.6389 | 2.6389 | 3.6663 | F3 | 1.6029 | 2.6389 | 2.2664 | 3.2052 | 2.2664 | 2.2434 | F4 | 1.6029 | 2.6389 | 2.2664 | 2.2664 | 3.2052 | 2.2434 | F5 | 1.6029 | 2.6389 | 3.2052 | 2.2664 | 2.2664 | 2.2434 | F6 | 1.6029 | 2.6389 | 2.2664 | 3.2052 | 2.2664 | 2.2434 | F7 | 1.5993 | 3.6663 | 2.2434 | 2.2434 | 2.2434 | 2.2434 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 91.053 | Cl2 | S1 | F4 | 91.053 | |
| Cl2 | S1 | F5 | 91.053 | Cl2 | S1 | F6 | 91.053 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.981 | |
| F3 | S1 | F5 | 177.895 | F3 | S1 | F6 | 89.981 | |
| F3 | S1 | F7 | 88.947 | F4 | S1 | F5 | 89.981 | |
| F4 | S1 | F6 | 177.895 | F4 | S1 | F7 | 88.947 | |
| F5 | S1 | F6 | 89.981 | F5 | S1 | F7 | 88.947 | |
| F6 | S1 | F7 | 88.947 |