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

using model chemistry: CCD/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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-214.470959
Energy at 298.15K 
HF Energy-214.017881
Nuclear repulsion energy50.879210
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 CCD/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 364 364 0.00      
2 Ag 665 665 0.00      
3 B1u 671 671 298.33      
4 B2u 571 571 284.58      
5 B3g 570 570 0.00      
6 B3u 276 276 210.55      

Unscaled Zero Point Vibrational Energy (zpe) 1558.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1558.6 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 CCD/daug-cc-pVDZ
ABC
0.95290 0.24812 0.19686

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.123 0.000
Li2 0.000 -1.123 0.000
F3 0.000 0.000 1.337
F4 0.000 0.000 -1.337

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24571.74611.7461
Li22.24571.74611.7461
F31.74611.74612.6744
F41.74611.74612.6744

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 80.040 Li1 F4 Li2 80.040
F3 Li1 F4 99.960 F3 Li2 F4 99.960
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability