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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-214.719350
Energy at 298.15K 
HF Energy-214.071100
Nuclear repulsion energy51.224763
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/Def2TZVPP
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 663 663 0.00 2.20 0.07 0.13
2 Ag 367 367 0.00 0.37 0.20 0.33
3 B1u 667 667 281.90 0.00 0.00 0.00
4 B2u 571 571 293.95 0.00 0.00 0.00
5 B3g 559 559 0.00 0.55 0.75 0.86
6 B3u 293 293 212.97 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1560.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1560.3 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/Def2TZVPP
ABC
0.95900 0.25231 0.19975

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.119 0.000
Li2 0.000 -1.119 0.000
F3 0.000 0.000 1.326
F4 0.000 0.000 -1.326

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23851.73531.7353
Li22.23851.73531.7353
F31.73531.73532.6521
F41.73531.73532.6521

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 80.332 Li1 F4 Li2 80.332
F3 Li1 F4 99.668 F3 Li2 F4 99.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability