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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -90.085383 |
Energy at 298.15K | -90.085682 |
HF Energy | -89.808365 |
Nuclear repulsion energy | 17.118526 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 796 | 744 | 0.00 | |||
2 | Σu | 1047 | 978 | 378.20 | |||
3 | Πu | 121 | 113 | 229.80 | |||
3 | Πu | 121 | 113 | 229.80 |
B |
---|
0.45613 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.000 |
Li2 | 0.000 | 0.000 | 1.623 |
Li3 | 0.000 | 0.000 | -1.623 |
O1 | Li2 | Li3 | |
---|---|---|---|
O1 | 1.6229 | 1.6229 | Li2 | 1.6229 | 3.2458 | Li3 | 1.6229 | 3.2458 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | O1 | Li3 | 180.000 |