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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 | -1355.594493 |
| Energy at 298.15K | -1355.598633 |
| HF Energy | -1354.235424 |
| Nuclear repulsion energy | 629.740625 |
| 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 | 830 | 787 | 474.28 | |||
| 2 | A1 | 671 | 636 | 11.35 | |||
| 3 | A1 | 582 | 552 | 72.98 | |||
| 4 | A1 | 397 | 376 | 2.63 | |||
| 5 | B1 | 486 | 461 | 0.00 | |||
| 6 | B2 | 609 | 578 | 0.00 | |||
| 7 | B2 | 330 | 313 | 0.00 | |||
| 8 | E | 906 | 858 | 399.56 | |||
| 8 | E | 906 | 858 | 399.56 | |||
| 9 | E | 559 | 530 | 16.46 | |||
| 9 | E | 559 | 530 | 16.46 | |||
| 10 | E | 427 | 405 | 1.43 | |||
| 10 | E | 427 | 405 | 1.43 | |||
| 11 | E | 260 | 246 | 0.03 | |||
| 11 | E | 260 | 246 | 0.03 |
| A | B | C |
|---|---|---|
| 0.08623 | 0.05859 | 0.05859 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.257 |
| Cl2 | 0.000 | 0.000 | 1.823 |
| F3 | 0.000 | 1.604 | -0.283 |
| F4 | 1.604 | 0.000 | -0.283 |
| F5 | 0.000 | -1.604 | -0.283 |
| F6 | -1.604 | 0.000 | -0.283 |
| F7 | 0.000 | 0.000 | -1.857 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0803 | 1.6042 | 1.6042 | 1.6042 | 1.6042 | 1.6003 | Cl2 | 2.0803 | 2.6472 | 2.6472 | 2.6472 | 2.6472 | 3.6806 | F3 | 1.6042 | 2.6472 | 2.2683 | 3.2079 | 2.2683 | 2.2477 | F4 | 1.6042 | 2.6472 | 2.2683 | 2.2683 | 3.2079 | 2.2477 | F5 | 1.6042 | 2.6472 | 3.2079 | 2.2683 | 2.2683 | 2.2477 | F6 | 1.6042 | 2.6472 | 2.2683 | 3.2079 | 2.2683 | 2.2477 | F7 | 1.6003 | 3.6806 | 2.2477 | 2.2477 | 2.2477 | 2.2477 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.919 | Cl2 | S1 | F4 | 90.919 | |
| Cl2 | S1 | F5 | 90.919 | Cl2 | S1 | F6 | 90.919 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.985 | |
| F3 | S1 | F5 | 178.162 | F3 | S1 | F6 | 89.985 | |
| F3 | S1 | F7 | 89.081 | F4 | S1 | F5 | 89.985 | |
| F4 | S1 | F6 | 178.162 | F4 | S1 | F7 | 89.081 | |
| F5 | S1 | F6 | 89.985 | F5 | S1 | F7 | 89.081 | |
| F6 | S1 | F7 | 89.081 |