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 | 2Σ |
hartrees | |
---|---|
Energy at 0K | -82.507321 |
Energy at 298.15K | -82.507140 |
HF Energy | -82.302719 |
Nuclear repulsion energy | 7.369654 |
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 | 790 | 738 | 127.21 |
B |
---|
1.16393 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.470 |
Li2 | 0.000 | 0.000 | -1.253 |
O1 | Li2 | |
---|---|---|
O1 | 1.7233 | Li2 | 1.7233 |