| |
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 | -1355.213648 |
| Energy at 298.15K | -1355.217698 |
| HF Energy | -1353.997039 |
| Nuclear repulsion energy | 629.732074 |
| 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 | 882 | 846 | ||||
| 2 | A1 | 701 | 672 | ||||
| 3 | A1 | 580 | 556 | ||||
| 4 | A1 | 390 | 374 | ||||
| 5 | B1 | 467 | 448 | ||||
| 6 | B2 | 655 | 629 | ||||
| 7 | B2 | 320 | 307 | ||||
| 8 | E | 966 | 926 | ||||
| 8 | E | 966 | 926 | ||||
| 9 | E | 539 | 517 | ||||
| 9 | E | 539 | 517 | ||||
| 10 | E | 413 | 396 | ||||
| 10 | E | 413 | 396 | ||||
| 11 | E | 250 | 240 | ||||
| 11 | E | 250 | 240 |
| A | B | C |
|---|---|---|
| 0.08591 | 0.05875 | 0.05875 |
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 | 1.817 |
| F3 | 0.000 | 1.607 | -0.281 |
| F4 | 1.607 | 0.000 | -0.281 |
| F5 | 0.000 | -1.607 | -0.281 |
| F6 | -1.607 | 0.000 | -0.281 |
| F7 | 0.000 | 0.000 | -1.855 |
| S1 | Cl2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 2.0706 | 1.6072 | 1.6072 | 1.6072 | 1.6072 | 1.6008 | Cl2 | 2.0706 | 2.6428 | 2.6428 | 2.6428 | 2.6428 | 3.6714 | F3 | 1.6072 | 2.6428 | 2.2725 | 3.2138 | 2.2725 | 2.2488 | F4 | 1.6072 | 2.6428 | 2.2725 | 2.2725 | 3.2138 | 2.2488 | F5 | 1.6072 | 2.6428 | 3.2138 | 2.2725 | 2.2725 | 2.2488 | F6 | 1.6072 | 2.6428 | 2.2725 | 3.2138 | 2.2725 | 2.2488 | F7 | 1.6008 | 3.6714 | 2.2488 | 2.2488 | 2.2488 | 2.2488 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | S1 | F3 | 90.984 | Cl2 | S1 | F4 | 90.984 | |
| Cl2 | S1 | F5 | 90.984 | Cl2 | S1 | F6 | 90.984 | |
| Cl2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 89.983 | |
| F3 | S1 | F5 | 178.033 | F3 | S1 | F6 | 89.983 | |
| F3 | S1 | F7 | 89.016 | F4 | S1 | F5 | 89.983 | |
| F4 | S1 | F6 | 178.033 | F4 | S1 | F7 | 89.016 | |
| F5 | S1 | F6 | 89.983 | F5 | S1 | F7 | 89.016 | |
| F6 | S1 | F7 | 89.016 |