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 | -2733.158971 |
Energy at 298.15K | -2733.159973 |
Nuclear repulsion energy | 635.979662 |
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' | 782 | 730 | 0.00 | |||
2 | A1' | 685 | 640 | 0.00 | |||
3 | A2" | 837 | 781 | 186.76 | |||
4 | A2" | 417 | 389 | 69.71 | |||
5 | E' | 862 | 805 | 131.77 | |||
5 | E' | 862 | 805 | 131.77 | |||
6 | E' | 385 | 360 | 56.56 | |||
6 | E' | 385 | 360 | 56.56 | |||
7 | E' | 138 | 129 | 0.45 | |||
7 | E' | 138 | 129 | 0.45 | |||
8 | E" | 402 | 375 | 0.00 | |||
8 | E" | 402 | 375 | 0.00 |
A | B | C |
---|---|---|
0.10707 | 0.09021 | 0.09021 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.662 | 0.000 |
F3 | 1.439 | -0.831 | 0.000 |
F4 | -1.439 | -0.831 | 0.000 |
F5 | 0.000 | 0.000 | 1.687 |
F6 | 0.000 | 0.000 | -1.687 |
As1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
As1 | 1.6620 | 1.6620 | 1.6620 | 1.6870 | 1.6870 | F2 | 1.6620 | 2.8787 | 2.8787 | 2.3682 | 2.3682 | F3 | 1.6620 | 2.8787 | 2.8787 | 2.3682 | 2.3682 | F4 | 1.6620 | 2.8787 | 2.8787 | 2.3682 | 2.3682 | F5 | 1.6870 | 2.3682 | 2.3682 | 2.3682 | 3.3741 | F6 | 1.6870 | 2.3682 | 2.3682 | 2.3682 | 3.3741 |
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 |