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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 | -1354.958801 |
| Energy at 298.15K | -1354.963253 |
| HF Energy | -1354.003591 |
| Nuclear repulsion energy | 640.035985 |
| 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 | 949 | 879 | 453.94 | |||
| 2 | A1 | 760 | 703 | 4.28 | |||
| 3 | A1 | 627 | 580 | 111.11 | |||
| 4 | A1 | 441 | 409 | 0.36 | |||
| 5 | B1 | 504 | 466 | 0.00 | |||
| 6 | B2 | 700 | 648 | 0.00 | |||
| 7 | B2 | 348 | 322 | 0.00 | |||
| 8 | E | 1032 | 955 | 378.70 | |||
| 8 | E | 1032 | 955 | 378.70 | |||
| 9 | E | 582 | 539 | 23.23 | |||
| 9 | E | 582 | 539 | 23.23 | |||
| 10 | E | 446 | 413 | 2.36 | |||
| 10 | E | 446 | 413 | 2.36 | |||
| 11 | E | 274 | 253 | 0.07 | |||
| 11 | E | 274 | 253 | 0.07 |
| A | B | C |
|---|---|---|
| 0.08873 | 0.06069 | 0.06069 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.249 |
| Cl2 | 0.000 | 0.000 | 1.787 |
| F3 | 0.000 | 1.581 | -0.277 |
| F4 | 1.581 | 0.000 | -0.277 |
| F5 | 0.000 | -1.581 | -0.277 |
| F6 | -1.581 | 0.000 | -0.277 |
| F7 | 0.000 | 0.000 | -1.825 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0362 | 1.5814 | 1.5814 | 1.5814 | 1.5814 | 1.5757 | Cl2 | 2.0362 | 2.6002 | 2.6002 | 2.6002 | 2.6002 | 3.6119 | F3 | 1.5814 | 2.6002 | 2.2361 | 3.1623 | 2.2361 | 2.2126 | F4 | 1.5814 | 2.6002 | 2.2361 | 2.2361 | 3.1623 | 2.2126 | F5 | 1.5814 | 2.6002 | 3.1623 | 2.2361 | 2.2361 | 2.2126 | F6 | 1.5814 | 2.6002 | 2.2361 | 3.1623 | 2.2361 | 2.2126 | F7 | 1.5757 | 3.6119 | 2.2126 | 2.2126 | 2.2126 | 2.2126 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 91.014 | Cl2 | S1 | F4 | 91.014 | |
| Cl2 | S1 | F5 | 91.014 | Cl2 | S1 | F6 | 91.014 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.982 | |
| F3 | S1 | F5 | 177.972 | F3 | S1 | F6 | 89.982 | |
| F3 | S1 | F7 | 88.986 | F4 | S1 | F5 | 89.982 | |
| F4 | S1 | F6 | 177.972 | F4 | S1 | F7 | 88.986 | |
| F5 | S1 | F6 | 89.982 | F5 | S1 | F7 | 88.986 | |
| F6 | S1 | F7 | 88.986 |