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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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -2732.514024 |
| Energy at 298.15K | -2732.514738 |
| Nuclear repulsion energy | 619.238493 |
| 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' | 722 | 707 | ||||
| 2 | A1' | 664 | 650 | ||||
| 3 | A2" | 809 | 792 | ||||
| 4 | A2" | 389 | 381 | ||||
| 5 | E' | 818 | 801 | ||||
| 5 | E' | 818 | 801 | ||||
| 6 | E' | 358 | 350 | ||||
| 6 | E' | 358 | 350 | ||||
| 7 | E' | 121 | 118 | ||||
| 7 | E' | 120 | 118 | ||||
| 8 | E" | 368 | 361 | ||||
| 8 | E" | 368 | 361 |
| A | B | C |
|---|---|---|
| 0.10134 | 0.08559 | 0.08559 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.000 |
| F2 | 0.000 | 1.708 | 0.000 |
| F3 | 1.480 | -0.854 | 0.000 |
| F4 | -1.480 | -0.854 | 0.000 |
| F5 | 0.000 | 0.000 | 1.730 |
| F6 | 0.000 | 0.000 | -1.730 |
| As1 | F2 | F3 | F4 | F5 | F6 | |
|---|---|---|---|---|---|---|
| As1 | 1.7084 | 1.7084 | 1.7084 | 1.7304 | 1.7304 | F2 | 1.7084 | 2.9590 | 2.9590 | 2.4316 | 2.4316 | F3 | 1.7084 | 2.9590 | 2.9590 | 2.4316 | 2.4316 | F4 | 1.7084 | 2.9590 | 2.9590 | 2.4316 | 2.4316 | F5 | 1.7304 | 2.4316 | 2.4316 | 2.4316 | 3.4608 | F6 | 1.7304 | 2.4316 | 2.4316 | 2.4316 | 3.4608 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | As1 | F3 | 120.000 | F2 | As1 | F4 | 120.000 | |
| F2 | As1 | F5 | 90.000 | F2 | As1 | F6 | 90.000 | |
| F3 | As1 | F4 | 120.000 | F3 | As1 | F5 | 90.000 | |
| F3 | As1 | F6 | 90.000 | F4 | As1 | F5 | 90.000 | |
| F4 | As1 | F6 | 90.000 | F5 | As1 | F6 | 180.000 |