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All results from a given calculation for Li2F2 (Lithium fluoride dimer)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-214.374529
Energy at 298.15K 
HF Energy-213.981994
Nuclear repulsion energy51.342022
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 MP2=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 704 664 0.00 3.64 0.06 0.12
2 Ag 372 350 0.00 0.23 0.34 0.50
3 B1u 721 679 227.17 0.00 0.00 0.00
4 B2u 589 555 299.85 0.00 0.00 0.00
5 B3g 599 564 0.00 0.78 0.75 0.86
6 B3u 296 279 191.31 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1640.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1545.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31G*
ABC
0.98851 0.25059 0.19991

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.102 0.000
Li2 0.000 -1.102 0.000
F3 0.000 0.000 1.331
F4 0.000 0.000 -1.331

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20481.72791.7279
Li22.20481.72791.7279
F31.72791.72792.6611
F41.72791.72792.6611

picture of Lithium fluoride dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Li1 F3 Li2 79.286 Li1 F4 Li2 79.286
F3 Li1 F4 100.714 F3 Li2 F4 100.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability