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 | -83.221737 |
Energy at 298.15K | -83.222554 |
HF Energy | -82.950096 |
Nuclear repulsion energy | 13.055564 |
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 | 4024 | 3821 | 46.17 | |||
2 | Σ | 956 | 908 | 143.75 | |||
3 | Π | 326 | 310 | 120.56 | |||
3 | Π | 326 | 310 | 120.56 |
B |
---|
1.17486 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.319 |
Li2 | 0.000 | 0.000 | -1.273 |
H3 | 0.000 | 0.000 | 1.269 |
O1 | Li2 | H3 | |
---|---|---|---|
O1 | 1.5918 | 0.9508 | Li2 | 1.5918 | 2.5426 | H3 | 0.9508 | 2.5426 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | O1 | H3 | 180.000 |