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 | -2729.581414 |
Energy at 298.15K | -2729.582081 |
Nuclear repulsion energy | 611.306919 |
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' | 703 | 677 | 0.00 | |||
2 | A1' | 678 | 653 | 0.00 | |||
3 | A2" | 809 | 780 | 111.03 | |||
4 | A2" | 374 | 361 | 80.26 | |||
5 | E' | 827 | 797 | 82.33 | |||
5 | E' | 827 | 797 | 82.33 | |||
6 | E' | 339 | 327 | 73.27 | |||
6 | E' | 339 | 327 | 73.27 | |||
7 | E' | 139 | 134 | 0.24 | |||
7 | E' | 139 | 134 | 0.24 | |||
8 | E" | 352 | 339 | 0.00 | |||
8 | E" | 352 | 339 | 0.00 |
A | B | C |
---|---|---|
0.09854 | 0.08349 | 0.08349 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.732 | 0.000 |
F3 | 1.500 | -0.866 | 0.000 |
F4 | -1.500 | -0.866 | 0.000 |
F5 | 0.000 | 0.000 | 1.750 |
F6 | 0.000 | 0.000 | -1.750 |
As1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
As1 | 1.7325 | 1.7325 | 1.7325 | 1.7500 | 1.7500 | F2 | 1.7325 | 3.0007 | 3.0007 | 2.4625 | 2.4625 | F3 | 1.7325 | 3.0007 | 3.0007 | 2.4625 | 2.4625 | F4 | 1.7325 | 3.0007 | 3.0007 | 2.4625 | 2.4625 | F5 | 1.7500 | 2.4625 | 2.4625 | 2.4625 | 3.5000 | F6 | 1.7500 | 2.4625 | 2.4625 | 2.4625 | 3.5000 |
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 |