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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-214.380699
Energy at 298.15K 
HF Energy-213.982051
Nuclear repulsion energy51.432825
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 QCISD(T)=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 373 373        
2 Ag 708 708        
3 B1u 726 726        
4 B2u 593 593        
5 B3g 605 605        
6 B3u 297 297        

Unscaled Zero Point Vibrational Energy (zpe) 1650.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1650.4 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 QCISD(T)=FULL/6-31G*
ABC
0.99520 0.25122 0.20058

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=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 1.329
F4 0.000 0.000 -1.329

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.19741.72431.7243
Li22.19741.72431.7243
F31.72431.72432.6579
F41.72431.72432.6579

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 79.166 Li1 F4 Li2 79.166
F3 Li1 F4 100.834 F3 Li2 F4 100.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability