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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-214.372273
Energy at 298.15K 
HF Energy-213.981975
Nuclear repulsion energy51.308919
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 CCSD(T)/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 376 362        
2 Ag 712 685        
3 B1u 715 688        
4 B2u 593 571        
5 B3g 593 571        
6 B3u 297 286        

Unscaled Zero Point Vibrational Energy (zpe) 1643.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1581.4 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 CCSD(T)/6-31G*
ABC
0.96566 0.25264 0.20025

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.115 0.000
Li2 0.000 -1.115 0.000
F3 0.000 0.000 1.325
F4 0.000 0.000 -1.325

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23081.73211.7321
Li22.23081.73211.7321
F31.73211.73212.6504
F41.73211.73212.6504

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 80.174 Li1 F4 Li2 80.174
F3 Li1 F4 99.826 F3 Li2 F4 99.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability