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 | -2699.476935 |
Energy at 298.15K | -2699.476911 |
Nuclear repulsion energy | 613.976408 |
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' | 667 | 581 | 0.00 | |||
2 | A1' | 626 | 546 | 0.00 | |||
3 | A2" | 786 | 686 | 59.72 | |||
4 | A2" | 361 | 315 | 52.27 | |||
5 | E' | 760 | 662 | 32.61 | |||
5 | E' | 760 | 662 | 32.61 | |||
6 | E' | 322 | 281 | 41.92 | |||
6 | E' | 322 | 281 | 41.92 | |||
7 | E' | 97 | 84 | 0.63 | |||
7 | E' | 97 | 84 | 0.63 | |||
8 | E" | 344 | 300 | 0.00 | |||
8 | E" | 344 | 300 | 0.00 |
A | B | C |
---|---|---|
0.09887 | 0.08443 | 0.08443 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.730 | 0.000 |
F3 | 1.498 | -0.865 | 0.000 |
F4 | -1.498 | -0.865 | 0.000 |
F5 | 0.000 | 0.000 | 1.735 |
F6 | 0.000 | 0.000 | -1.735 |
As1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
As1 | 1.7296 | 1.7296 | 1.7296 | 1.7353 | 1.7353 | F2 | 1.7296 | 2.9958 | 2.9958 | 2.4501 | 2.4501 | F3 | 1.7296 | 2.9958 | 2.9958 | 2.4501 | 2.4501 | F4 | 1.7296 | 2.9958 | 2.9958 | 2.4501 | 2.4501 | F5 | 1.7353 | 2.4501 | 2.4501 | 2.4501 | 3.4706 | F6 | 1.7353 | 2.4501 | 2.4501 | 2.4501 | 3.4706 |
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 |