| |
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 | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -895.543092 |
| Energy at 298.15K | -895.546345 |
| HF Energy | -894.509348 |
| Nuclear repulsion energy | 410.528948 |
| 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 | 909 | 909 | ||||
| 2 | A1 | 526 | 526 | ||||
| 3 | B1 | 441 | 441 | ||||
| 4 | B2 | 219 | 219 | ||||
| 5 | E | 892 | 892 | ||||
| 6 | E | 892 | 892 | ||||
| 7 | E | 654 | 654 | ||||
| 7 | E | 626 | 626 | ||||
| 8 | E | 495 | 495 | ||||
| 8 | E | 494 | 494 | ||||
| 9 | E | 338 | 338 | ||||
| 9 | E | 338 | 338 |
| A | B | C |
|---|---|---|
| 0.11815 | 0.11815 | 0.08349 |
Point Group is C4v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.210 |
| F2 | 0.000 | 0.000 | -1.369 |
| F3 | 0.000 | 1.630 | 0.249 |
| F4 | -1.630 | 0.000 | 0.249 |
| F5 | 0.000 | -1.630 | 0.249 |
| F6 | 1.630 | 0.000 | 0.249 |
| S1 | F2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| S1 | 1.5785 | 1.6305 | 1.6305 | 1.6305 | 1.6305 | F2 | 1.5785 | 2.2967 | 2.2967 | 2.2967 | 2.2967 | F3 | 1.6305 | 2.2967 | 2.3052 | 3.2601 | 2.3052 | F4 | 1.6305 | 2.2967 | 2.3052 | 2.3052 | 3.2601 | F5 | 1.6305 | 2.2967 | 3.2601 | 2.3052 | 2.3052 | F6 | 1.6305 | 2.2967 | 2.3052 | 3.2601 | 2.3052 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 91.388 | F2 | S1 | F4 | 91.388 | |
| F2 | S1 | F5 | 91.388 | F2 | S1 | F6 | 91.388 | |
| F3 | S1 | F4 | 89.966 | F3 | S1 | F5 | 177.224 | |
| F3 | S1 | F6 | 89.966 | F4 | S1 | F5 | 89.966 | |
| F4 | S1 | F6 | 177.224 | F5 | S1 | F6 | 89.966 |