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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-214.693488
Energy at 298.15K 
HF Energy-214.061936
Nuclear repulsion energy51.250957
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 MP4=FULL/cc-pVTZ
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 360 347        
2 Ag 674 649        
3 B1u 684 659        
4 B2u 569 547        
5 B3g 573 551        
6 B3u 287 276        

Unscaled Zero Point Vibrational Energy (zpe) 1573.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1514.6 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 MP4=FULL/cc-pVTZ
ABC
0.98856 0.24923 0.19905

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

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 1.334
F4 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20481.73071.7307
Li22.20481.73071.7307
F31.73071.73072.6684
F41.73071.73072.6684

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 79.130 Li1 F4 Li2 79.130
F3 Li1 F4 100.870 F3 Li2 F4 100.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability