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

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-214.608772
Energy at 298.15K 
HF Energy-214.071261
Nuclear repulsion energy51.453900
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/Def2TZVPP
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 373 373 0.00      
2 Ag 677 677 0.00      
3 B1u 683 683 297.70      
4 B2u 585 585 301.53      
5 B3g 572 572 0.00      
6 B3u 297 297 223.87      

Unscaled Zero Point Vibrational Energy (zpe) 1592.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1592.8 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/Def2TZVPP
ABC
0.95977 0.25550 0.20178

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.119 0.000
Li2 0.000 -1.119 0.000
F3 0.000 0.000 1.318
F4 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23761.72861.7286
Li22.23761.72861.7286
F31.72861.72862.6355
F41.72861.72862.6355

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 80.665 Li1 F4 Li2 80.665
F3 Li1 F4 99.335 F3 Li2 F4 99.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability