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 | -2222.418572 |
Energy at 298.15K | -2222.419757 |
HF Energy | -2221.720710 |
Nuclear repulsion energy | 295.355870 |
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' | 654 | 634 | ||||
2 | A2" | 207 | 200 | ||||
3 | E' | 750 | 727 | ||||
3 | E' | 750 | 727 | ||||
4 | E' | 189 | 183 | ||||
4 | E' | 189 | 183 |
A | B | C |
---|---|---|
0.19296 | 0.19296 | 0.09648 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.751 | 0.000 |
F3 | 1.516 | -0.875 | 0.000 |
F4 | -1.516 | -0.875 | 0.000 |
Ga1 | F2 | F3 | F4 | |
---|---|---|---|---|
Ga1 | 1.7509 | 1.7509 | 1.7509 | F2 | 1.7509 | 3.0327 | 3.0327 | F3 | 1.7509 | 3.0327 | 3.0327 | F4 | 1.7509 | 3.0327 | 3.0327 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Ga1 | F3 | 120.000 | F2 | Ga1 | F4 | 120.000 | |
F3 | Ga1 | F4 | 120.000 |