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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C4V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1355.211781 |
| Energy at 298.15K | -1355.215840 |
| HF Energy | -1353.997266 |
| Nuclear repulsion energy | 629.956365 |
| 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 | 883 | 850 | ||||
| 2 | A1 | 702 | 676 | ||||
| 3 | A1 | 581 | 559 | ||||
| 4 | A1 | 391 | 376 | ||||
| 5 | B1 | 468 | 451 | ||||
| 6 | B2 | 656 | 631 | ||||
| 7 | B2 | 320 | 308 | ||||
| 8 | E | 967 | 931 | ||||
| 8 | E | 967 | 931 | ||||
| 9 | E | 540 | 520 | ||||
| 9 | E | 540 | 520 | ||||
| 10 | E | 413 | 398 | ||||
| 10 | E | 413 | 398 | ||||
| 11 | E | 251 | 241 | ||||
| 11 | E | 251 | 241 |
| A | B | C |
|---|---|---|
| 0.08598 | 0.05879 | 0.05879 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.254 |
| Cl2 | 0.000 | 0.000 | 1.816 |
| F3 | 0.000 | 1.606 | -0.281 |
| F4 | 1.606 | 0.000 | -0.281 |
| F5 | 0.000 | -1.606 | -0.281 |
| F6 | -1.606 | 0.000 | -0.281 |
| F7 | 0.000 | 0.000 | -1.854 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0701 | 1.6065 | 1.6065 | 1.6065 | 1.6065 | 1.6001 | Cl2 | 2.0701 | 2.6420 | 2.6420 | 2.6420 | 2.6420 | 3.6702 | F3 | 1.6065 | 2.6420 | 2.2716 | 3.2125 | 2.2716 | 2.2479 | F4 | 1.6065 | 2.6420 | 2.2716 | 2.2716 | 3.2125 | 2.2479 | F5 | 1.6065 | 2.6420 | 3.2125 | 2.2716 | 2.2716 | 2.2479 | F6 | 1.6065 | 2.6420 | 2.2716 | 3.2125 | 2.2716 | 2.2479 | F7 | 1.6001 | 3.6702 | 2.2479 | 2.2479 | 2.2479 | 2.2479 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.982 | Cl2 | S1 | F4 | 90.982 | |
| Cl2 | S1 | F5 | 90.982 | Cl2 | S1 | F6 | 90.982 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.983 | |
| F3 | S1 | F5 | 178.036 | F3 | S1 | F6 | 89.983 | |
| F3 | S1 | F7 | 89.018 | F4 | S1 | F5 | 89.983 | |
| F4 | S1 | F6 | 178.036 | F4 | S1 | F7 | 89.018 | |
| F5 | S1 | F6 | 89.983 | F5 | S1 | F7 | 89.018 | |
| F6 | S1 | F7 | 89.018 |