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 | C2V | 2B2 |
hartrees | |
---|---|
Energy at 0K | -22.351853 |
Energy at 298.15K | -22.351728 |
HF Energy | -22.319100 |
Nuclear repulsion energy | 4.799282 |
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 | 329 | 316 | 16.41 | |||
2 | A1 | 171 | 164 | 7.08 | |||
3 | B2 | 203 | 195 | 5.62 |
A | B | C |
---|---|---|
0.70088 | 0.42785 | 0.26567 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | 1.512 |
Li2 | 0.000 | 1.676 | -0.756 |
Li3 | 0.000 | -1.676 | -0.756 |
Li1 | Li2 | Li3 | |
---|---|---|---|
Li1 | 2.8196 | 2.8196 | Li2 | 2.8196 | 3.3514 | Li3 | 2.8196 | 3.3514 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | Li1 | Li3 | 72.925 |