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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | D2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -214.376667 |
| Energy at 298.15K | |
| HF Energy | -213.981849 |
| Nuclear repulsion energy | 51.190058 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 373 | 356 | ||||
| 2 | Ag | 706 | 674 | ||||
| 3 | B1u | 707 | 675 | ||||
| 4 | B2u | 588 | 562 | ||||
| 5 | B3g | 588 | 561 | ||||
| 6 | B3u | 294 | 281 |
| A | B | C |
|---|---|---|
| 0.96278 | 0.25146 | 0.19938 |
Point Group is D2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Li1 | 0.000 | 1.117 | 0.000 |
| Li2 | 0.000 | -1.117 | 0.000 |
| F3 | 0.000 | 0.000 | 1.328 |
| F4 | 0.000 | 0.000 | -1.328 |
| Li1 | Li2 | F3 | F4 | |
|---|---|---|---|---|
| Li1 | 2.2341 | 1.7356 | 1.7356 | Li2 | 2.2341 | 1.7356 | 1.7356 | F3 | 1.7356 | 1.7356 | 2.6566 | F4 | 1.7356 | 1.7356 | 2.6566 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li1 | F3 | Li2 | 80.126 | Li1 | F4 | Li2 | 80.126 | |
| F3 | Li1 | F4 | 99.874 | F3 | Li2 | F4 | 99.874 |