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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-214.649237
Energy at 298.15K 
HF Energy-214.065129
Nuclear repulsion energy50.932394
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)/aug-cc-pVTZ
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 357 346        
2 Ag 658 636        
3 B1u 664 641        
4 B2u 565 546        
5 B3g 558 539        
6 B3u 286 277        

Unscaled Zero Point Vibrational Energy (zpe) 1543.4 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1492.2 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)/aug-cc-pVTZ
ABC
0.95647 0.24854 0.19728

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.121 0.000
Li2 0.000 -1.121 0.000
F3 0.000 0.000 1.336
F4 0.000 0.000 -1.336

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24151.74391.7439
Li22.24151.74391.7439
F31.74391.74392.6721
F41.74391.74392.6721

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 79.982 Li1 F4 Li2 79.982
F3 Li1 F4 100.018 F3 Li2 F4 100.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability