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

using model chemistry: MP3=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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-214.665251
Energy at 298.15K 
HF Energy-214.062078
Nuclear repulsion energy51.636934
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 MP3=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 369 344 0.00      
2 Ag 691 644 0.00      
3 B1u 704 657 280.38      
4 B2u 586 546 285.23      
5 B3g 588 548 0.00      
6 B3u 294 274 210.51      

Unscaled Zero Point Vibrational Energy (zpe) 1615.5 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1506.6 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 MP3=FULL/cc-pVTZ
ABC
0.99562 0.25396 0.20235

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.098 0.000
Li2 0.000 -1.098 0.000
F3 0.000 0.000 1.322
F4 0.000 0.000 -1.322

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.19701.71861.7186
Li22.19701.71861.7186
F31.71861.71862.6435
F41.71861.71862.6435

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 79.459 Li1 F4 Li2 79.459
F3 Li1 F4 100.541 F3 Li2 F4 100.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability