All results from a given calculation for Li2F2 (Lithium fluoride dimer)
using model chemistry: CCSD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D2H |
1AG |
Energy calculated at CCSD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -214.632507 |
Energy at 298.15K | |
HF Energy | -214.065872 |
Nuclear repulsion energy | 51.135775 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/daug-cc-pVTZ
Geometric Data calculated at CCSD/daug-cc-pVTZ
Point Group is D2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
1.117 |
0.000 |
Li2 |
0.000 |
-1.117 |
0.000 |
F3 |
0.000 |
0.000 |
1.331 |
F4 |
0.000 |
0.000 |
-1.331 |
Atom - Atom Distances (Å)
|
Li1 |
Li2 |
F3 |
F4 |
Li1 | | 2.2342 | 1.7373 | 1.7373 |
Li2 | 2.2342 | | 1.7373 | 1.7373 | F3 | 1.7373 | 1.7373 | | 2.6611 | F4 | 1.7373 | 1.7373 | 2.6611 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li1 |
F3 |
Li2 |
80.032 |
|
Li1 |
F4 |
Li2 |
80.032 |
F3 |
Li1 |
F4 |
99.968 |
|
F3 |
Li2 |
F4 |
99.968 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability