| |
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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -16.695855 |
| Energy at 298.15K | -16.696798 |
| HF Energy | -16.498698 |
| Nuclear repulsion energy | 5.409616 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 3968 | 3767 | 40.33 | |||
| 2 | Σ | 880 | 835 | 107.73 | |||
| 3 | Π | 401 | 381 | 126.37 | |||
| 3 | Π | 401 | 381 | 126.37 |
| B |
|---|
| 1.09739 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.332 |
| Li2 | 0.000 | 0.000 | -1.318 |
| H3 | 0.000 | 0.000 | 1.299 |
| O1 | Li2 | H3 | |
|---|---|---|---|
| O1 | 1.6498 | 0.9671 | Li2 | 1.6498 | 2.6170 | H3 | 0.9671 | 2.6170 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Li2 | O1 | H3 | 180.000 |
Electronic state