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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-214.376667
Energy at 298.15K 
HF Energy-213.981849
Nuclear repulsion energy51.190058
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 MP4/6-31G*
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 373 356        
2 Ag 706 674        
3 B1u 707 675        
4 B2u 588 562        
5 B3g 588 561        
6 B3u 294 281        

Unscaled Zero Point Vibrational Energy (zpe) 1628.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1554.6 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 MP4/6-31G*
ABC
0.96278 0.25146 0.19938

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

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 1.328
F4 0.000 0.000 -1.328

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23411.73561.7356
Li22.23411.73561.7356
F31.73561.73562.6566
F41.73561.73562.6566

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 80.126 Li1 F4 Li2 80.126
F3 Li1 F4 99.874 F3 Li2 F4 99.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability