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

using model chemistry: QCISD(T)/daug-cc-pVDZ

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)/daug-cc-pVDZ
 hartrees
Energy at 0K-214.485352
Energy at 298.15K 
HF Energy-214.017663
Nuclear repulsion energy50.705560
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)/daug-cc-pVDZ
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 360 360        
2 Ag 663 663        
3 B1u 659 659        
4 B2u 563 563        
5 B3g 563 563        
6 B3u 271 271        

Unscaled Zero Point Vibrational Energy (zpe) 1539.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1539.5 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)/daug-cc-pVDZ
ABC
0.94495 0.24668 0.19562

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.128 0.000
Li2 0.000 -1.128 0.000
F3 0.000 0.000 1.341
F4 0.000 0.000 -1.341

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.25511.75211.7521
Li22.25511.75211.7521
F31.75211.75212.6822
F41.75211.75212.6822

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 80.113 Li1 F4 Li2 80.113
F3 Li1 F4 99.887 F3 Li2 F4 99.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability