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

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-214.365863
Energy at 298.15K 
HF Energy-213.982188
Nuclear repulsion energy51.629570
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/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 378 378 0.00      
2 Ag 717 717 0.00      
3 B1u 737 737 241.74      
4 B2u 603 603 306.00      
5 B3g 613 613 0.00      
6 B3u 301 301 201.90      

Unscaled Zero Point Vibrational Energy (zpe) 1673.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1673.7 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/6-31G**
ABC
0.99542 0.25388 0.20229

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.099 0.000
Li2 0.000 -1.099 0.000
F3 0.000 0.000 1.322
F4 0.000 0.000 -1.322

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.19721.71881.7188
Li22.19721.71881.7188
F31.71881.71882.6439
F41.71881.71882.6439

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 79.456 Li1 F4 Li2 79.456
F3 Li1 F4 100.544 F3 Li2 F4 100.544
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability