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

using model chemistry: QCISD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-214.502934
Energy at 298.15K 
HF Energy-214.045958
Nuclear repulsion energy51.331418
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)/6-311G*
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 367 354        
2 Ag 698 672        
3 B1u 705 679        
4 B2u 588 566        
5 B3g 589 567        
6 B3u 292 281        

Unscaled Zero Point Vibrational Energy (zpe) 1619.2 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 1558.9 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 QCISD(T)/6-311G*
ABC
0.96199 0.25356 0.20067

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.118 0.000
Li2 0.000 -1.118 0.000
F3 0.000 0.000 1.323
F4 0.000 0.000 -1.323

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23501.73161.7316
Li22.23501.73161.7316
F31.73161.73162.6455
F41.73161.73162.6455

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 80.385 Li1 F4 Li2 80.385
F3 Li1 F4 99.615 F3 Li2 F4 99.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability