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 | -2732.664796 |
Energy at 298.15K | -2732.665475 |
Nuclear repulsion energy | 622.930644 |
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' | 696 | 661 | 0.00 | |||
2 | A1' | 630 | 598 | 0.00 | |||
3 | A2" | 767 | 729 | 155.41 | |||
4 | A2" | 398 | 378 | 65.63 | |||
5 | E' | 783 | 744 | 115.02 | |||
5 | E' | 783 | 744 | 115.02 | |||
6 | E' | 357 | 340 | 55.64 | |||
6 | E' | 357 | 340 | 55.64 | |||
7 | E' | 121 | 115 | 1.18 | |||
7 | E' | 121 | 115 | 1.18 | |||
8 | E" | 377 | 358 | 0.00 | |||
8 | E" | 377 | 358 | 0.00 |
A | B | C |
---|---|---|
0.10268 | 0.08657 | 0.08657 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.697 | 0.000 |
F3 | 1.470 | -0.849 | 0.000 |
F4 | -1.470 | -0.849 | 0.000 |
F5 | 0.000 | 0.000 | 1.722 |
F6 | 0.000 | 0.000 | -1.722 |
As1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
As1 | 1.6972 | 1.6972 | 1.6972 | 1.7218 | 1.7218 | F2 | 1.6972 | 2.9397 | 2.9397 | 2.4177 | 2.4177 | F3 | 1.6972 | 2.9397 | 2.9397 | 2.4177 | 2.4177 | F4 | 1.6972 | 2.9397 | 2.9397 | 2.4177 | 2.4177 | F5 | 1.7218 | 2.4177 | 2.4177 | 2.4177 | 3.4436 | F6 | 1.7218 | 2.4177 | 2.4177 | 2.4177 | 3.4436 |
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 |