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 | -533.337902 |
Energy at 298.15K | -533.338927 |
HF Energy | -533.248694 |
Nuclear repulsion energy | 160.341642 |
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' | 725 | 725 | ||||
2 | A2" | 256 | 256 | ||||
3 | E' | 1073 | 1073 | ||||
3 | E' | 1073 | 1073 | ||||
4 | E' | 238 | 238 | ||||
4 | E' | 238 | 238 |
A | B | C |
---|---|---|
0.22505 | 0.22505 | 0.11252 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.621 | 0.000 |
F3 | 1.404 | -0.811 | 0.000 |
F4 | -1.404 | -0.811 | 0.000 |
Al1 | F2 | F3 | F4 | |
---|---|---|---|---|
Al1 | 1.6213 | 1.6213 | 1.6213 | F2 | 1.6213 | 2.8081 | 2.8081 | F3 | 1.6213 | 2.8081 | 2.8081 | F4 | 1.6213 | 2.8081 | 2.8081 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Al1 | F3 | 120.000 | F2 | Al1 | F4 | 120.000 | |
F3 | Al1 | F4 | 120.000 |