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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.678612
HF Energy-0.678612
Nuclear repulsion energy46.497205
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 PM3
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 650 633 0.00 1.41 0.30 0.46
2 Ag 274 267 0.00 1.34 0.68 0.81
3 B1u 732 713 211.20 0.00 0.00 0.00
4 B2u 473 461 316.26 0.00 0.00 0.00
5 B3g 518 505 0.00 0.03 0.75 0.86
6 B3u 226 220 134.77 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1437.2 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 1399.8 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 PM3
ABC
0.97632 0.22830 0.18503

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.109 0.000
Li2 0.000 -1.109 0.000
F3 0.000 0.000 1.394
F4 0.000 0.000 -1.394

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.21861.78151.7815
Li22.21861.78151.7815
F31.78151.78152.7880
F41.78151.78152.7880

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 77.021 Li1 F4 Li2 77.021
F3 Li1 F4 102.979 F3 Li2 F4 102.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability