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 | -83.170468 |
Energy at 298.15K | -83.171363 |
HF Energy | -82.945649 |
Nuclear repulsion energy | 13.006656 |
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 | 4066 | 3880 | 25.63 | |||
2 | Σ | 949 | 905 | 176.88 | |||
3 | Π | 363 | 347 | 173.70 | |||
3 | Π | 363 | 347 | 173.70 |
B |
---|
1.16074 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.322 |
Li2 | 0.000 | 0.000 | -1.281 |
H3 | 0.000 | 0.000 | 1.271 |
O1 | Li2 | H3 | |
---|---|---|---|
O1 | 1.6027 | 0.9491 | Li2 | 1.6027 | 2.5518 | H3 | 0.9491 | 2.5518 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | O1 | H3 | 180.000 |