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 | -503.892301 |
Energy at 298.15K | -503.892532 |
Nuclear repulsion energy | 223.901401 |
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' | 608 | 587 | 0.00 | |||
2 | A1' | 581 | 561 | 0.00 | |||
3 | A2" | 709 | 684 | 109.29 | |||
4 | A2" | 352 | 339 | 71.86 | |||
5 | E' | 704 | 680 | 88.09 | |||
5 | E' | 704 | 680 | 88.09 | |||
6 | E' | 319 | 308 | 62.36 | |||
6 | E' | 319 | 308 | 62.36 | |||
7 | E' | 116 | 112 | 0.98 | |||
7 | E' | 116 | 112 | 0.98 | |||
8 | E" | 330 | 319 | 0.00 | |||
8 | E" | 330 | 319 | 0.00 |
A | B | C |
---|---|---|
0.09493 | 0.08057 | 0.08057 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.765 | 0.000 |
F3 | 1.529 | -0.883 | 0.000 |
F4 | -1.529 | -0.883 | 0.000 |
F5 | 0.000 | 0.000 | 1.780 |
F6 | 0.000 | 0.000 | -1.780 |
As1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
As1 | 1.7651 | 1.7651 | 1.7651 | 1.7804 | 1.7804 | F2 | 1.7651 | 3.0572 | 3.0572 | 2.5071 | 2.5071 | F3 | 1.7651 | 3.0572 | 3.0572 | 2.5071 | 2.5071 | F4 | 1.7651 | 3.0572 | 3.0572 | 2.5071 | 2.5071 | F5 | 1.7804 | 2.5071 | 2.5071 | 2.5071 | 3.5609 | F6 | 1.7804 | 2.5071 | 2.5071 | 2.5071 | 3.5609 |
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 |