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

using model chemistry: CCSD/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-214.680577
Energy at 298.15K 
HF Energy-214.080772
Nuclear repulsion energy51.398976
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/cc-pVQZ
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 367 349 0.00      
2 Ag 675 641 0.00      
3 B1u 680 646 290.90      
4 B2u 580 551 281.91      
5 B3g 569 541 0.00      
6 B3u 291 276 206.14      

Unscaled Zero Point Vibrational Energy (zpe) 1580.4 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 1502.2 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 CCSD/cc-pVQZ
ABC
0.97035 0.25346 0.20097

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.113 0.000
Li2 0.000 -1.113 0.000
F3 0.000 0.000 1.323
F4 0.000 0.000 -1.323

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22541.72871.7287
Li22.22541.72871.7287
F31.72871.72872.6460
F41.72871.72872.6460

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 80.129 Li1 F4 Li2 80.129
F3 Li1 F4 99.871 F3 Li2 F4 99.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability