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

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-214.384527
Energy at 298.15K 
HF Energy-213.981980
Nuclear repulsion energy51.337375
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/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 370 356        
2 Ag 701 675        
3 B1u 719 691        
4 B2u 588 566        
5 B3g 599 576        
6 B3u 294 283        

Unscaled Zero Point Vibrational Energy (zpe) 1635.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1573.0 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/6-31G*
ABC
0.99144 0.25029 0.19984

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.101 0.000
Li2 0.000 -1.101 0.000
F3 0.000 0.000 1.331
F4 0.000 0.000 -1.331

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20161.72751.7275
Li22.20161.72751.7275
F31.72751.72752.6628
F41.72751.72752.6628

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 79.168 Li1 F4 Li2 79.168
F3 Li1 F4 100.832 F3 Li2 F4 100.832
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability