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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-213.101597
Energy at 298.15K 
HF Energy-212.847251
Nuclear repulsion energy52.508156
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/3-21G
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 410 399 0.00      
2 Ag 765 743 0.00      
3 B1u 713 693 204.12      
4 B2u 650 632 274.24      
5 B3g 637 619 0.00      
6 B3u 309 301 207.41      

Unscaled Zero Point Vibrational Energy (zpe) 1741.8 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 1693.6 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/3-21G
ABC
0.94921 0.27248 0.21171

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.125 0.000
Li2 0.000 -1.125 0.000
F3 0.000 0.000 1.276
F4 0.000 0.000 -1.276

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.25001.70111.7011
Li22.25001.70111.7011
F31.70111.70112.5520
F41.70111.70112.5520

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 82.803 Li1 F4 Li2 82.803
F3 Li1 F4 97.197 F3 Li2 F4 97.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability