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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -2732.536120 |
Energy at 298.15K | -2732.536849 |
Nuclear repulsion energy | 619.766234 |
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' | 725 | 699 | ||||
2 | A1' | 667 | 642 | ||||
3 | A2" | 813 | 783 | ||||
4 | A2" | 390 | 376 | ||||
5 | E' | 822 | 792 | ||||
5 | E' | 822 | 792 | ||||
6 | E' | 359 | 346 | ||||
6 | E' | 359 | 346 | ||||
7 | E' | 121 | 117 | ||||
7 | E' | 121 | 117 | ||||
8 | E" | 369 | 356 | ||||
8 | E" | 369 | 356 |
A | B | C |
---|---|---|
0.10151 | 0.08574 | 0.08574 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.707 | 0.000 |
F3 | 1.478 | -0.853 | 0.000 |
F4 | -1.478 | -0.853 | 0.000 |
F5 | 0.000 | 0.000 | 1.729 |
F6 | 0.000 | 0.000 | -1.729 |
As1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
As1 | 1.7069 | 1.7069 | 1.7069 | 1.7289 | 1.7289 | F2 | 1.7069 | 2.9565 | 2.9565 | 2.4296 | 2.4296 | F3 | 1.7069 | 2.9565 | 2.9565 | 2.4296 | 2.4296 | F4 | 1.7069 | 2.9565 | 2.9565 | 2.4296 | 2.4296 | F5 | 1.7289 | 2.4296 | 2.4296 | 2.4296 | 3.4578 | F6 | 1.7289 | 2.4296 | 2.4296 | 2.4296 | 3.4578 |
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 |