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 | -22.348347 |
Energy at 298.15K | -22.348246 |
HF Energy | -22.321489 |
Nuclear repulsion energy | 4.828849 |
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 | 341 | 318 | 1.21 | |||
2 | A1 | 156 | 145 | 0.18 | |||
3 | B2 | 226 | 211 | 14.17 |
A | B | C |
---|---|---|
0.75690 | 0.41099 | 0.26636 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | 1.455 |
Li2 | 0.000 | 1.710 | -0.727 |
Li3 | 0.000 | -1.710 | -0.727 |
Li1 | Li2 | Li3 | |
---|---|---|---|
Li1 | 2.7721 | 2.7721 | Li2 | 2.7721 | 3.4194 | Li3 | 2.7721 | 3.4194 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li2 | Li1 | Li3 | 76.158 |