| |
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 | -1355.756338 |
| Energy at 298.15K | -1355.760433 |
| HF Energy | -1354.148782 |
| Nuclear repulsion energy | 632.076193 |
| 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 | 827 | 785 | 463.23 | |||
| 2 | A1 | 667 | 632 | 13.15 | |||
| 3 | A1 | 582 | 552 | 87.02 | |||
| 4 | A1 | 391 | 371 | 4.55 | |||
| 5 | B1 | 482 | 457 | 0.00 | |||
| 6 | B2 | 604 | 573 | 0.00 | |||
| 7 | B2 | 326 | 309 | 0.00 | |||
| 8 | E | 891 | 845 | 378.79 | |||
| 8 | E | 891 | 845 | 378.79 | |||
| 9 | E | 557 | 528 | 19.94 | |||
| 9 | E | 557 | 528 | 19.94 | |||
| 10 | E | 424 | 402 | 1.78 | |||
| 10 | E | 424 | 402 | 1.78 | |||
| 11 | E | 257 | 244 | 0.03 | |||
| 11 | E | 257 | 244 | 0.03 |
| A | B | C |
|---|---|---|
| 0.08681 | 0.05905 | 0.05905 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | -0.259 |
| Cl2 | 0.000 | 0.000 | 1.815 |
| F3 | 0.000 | 1.599 | -0.280 |
| F4 | 1.599 | 0.000 | -0.280 |
| F5 | 0.000 | -1.599 | -0.280 |
| F6 | -1.599 | 0.000 | -0.280 |
| F7 | 0.000 | 0.000 | -1.850 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0743 | 1.5987 | 1.5987 | 1.5987 | 1.5987 | 1.5913 | Cl2 | 2.0743 | 2.6353 | 2.6353 | 2.6353 | 2.6353 | 3.6656 | F3 | 1.5987 | 2.6353 | 2.2607 | 3.1971 | 2.2607 | 2.2409 | F4 | 1.5987 | 2.6353 | 2.2607 | 2.2607 | 3.1971 | 2.2409 | F5 | 1.5987 | 2.6353 | 3.1971 | 2.2607 | 2.2607 | 2.2409 | F6 | 1.5987 | 2.6353 | 2.2607 | 3.1971 | 2.2607 | 2.2409 | F7 | 1.5913 | 3.6656 | 2.2409 | 2.2409 | 2.2409 | 2.2409 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.747 | Cl2 | S1 | F4 | 90.747 | |
| Cl2 | S1 | F5 | 90.747 | Cl2 | S1 | F6 | 90.747 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.990 | |
| F3 | S1 | F5 | 178.505 | F3 | S1 | F6 | 89.990 | |
| F3 | S1 | F7 | 89.253 | F4 | S1 | F5 | 89.990 | |
| F4 | S1 | F6 | 178.505 | F4 | S1 | F7 | 89.253 | |
| F5 | S1 | F6 | 89.990 | F5 | S1 | F7 | 89.253 | |
| F6 | S1 | F7 | 89.253 |