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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-214.509607
Energy at 298.15K 
HF Energy-214.017321
Nuclear repulsion energy51.460930
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/aug-cc-pVDZ
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 364 355        
2 Ag 719 701        
3 B1u 673 656        
4 B2u 611 596        
5 B3g 588 573        
6 B3u 318 310        

Unscaled Zero Point Vibrational Energy (zpe) 1636.5 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 1595.9 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/aug-cc-pVDZ
ABC
0.98505 0.25274 0.20114

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.104 0.000
Li2 0.000 -1.104 0.000
F3 0.000 0.000 1.325
F4 0.000 0.000 -1.325

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20871.72481.7248
Li22.20871.72481.7248
F31.72481.72482.6498
F41.72481.72482.6498

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 79.625 Li1 F4 Li2 79.625
F3 Li1 F4 100.375 F3 Li2 F4 100.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability