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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-214.615094
Energy at 298.15K 
HF Energy-214.071165
Nuclear repulsion energy51.311577
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/Def2TZVPP
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 370 370 0.00      
2 Ag 671 671 0.00      
3 B1u 676 676 290.99      
4 B2u 579 579 298.47      
5 B3g 566 566 0.00      
6 B3u 295 295 219.51      

Unscaled Zero Point Vibrational Energy (zpe) 1578.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1578.5 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 CCSD/Def2TZVPP
ABC
0.95678 0.25381 0.20060

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

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 1.322
F4 0.000 0.000 -1.322

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24111.73311.7331
Li22.24111.73311.7331
F31.73311.73312.6442
F41.73311.73312.6442

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 80.566 Li1 F4 Li2 80.566
F3 Li1 F4 99.434 F3 Li2 F4 99.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability