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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at G3
 hartrees
Energy at 0K-214.834558
Energy at 298.15K-214.829332
HF Energy-213.982315
Nuclear repulsion energy51.989660
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 HF/6-31G*
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 737 694 0.00 1.26 0.09 0.16
2 Ag 392 369 0.00 0.11 0.37 0.54
3 B1u 741 699 265.45 0.00 0.09 0.17
4 B2u 620 584 316.88 0.00 0.75 0.86
5 B3g 614 579 0.00 0.42 0.75 0.86
6 B3u 311 293 219.64 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1707.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1609.2 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 MP2=FULL/6-31G*
ABC
0.98851 0.25059 0.19991

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.102 0.000
Li2 0.000 -1.102 0.000
F3 0.000 0.000 1.331
F4 0.000 0.000 -1.331

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20481.72791.7279
Li22.20481.72791.7279
F31.72791.72792.6611
F41.72791.72792.6611

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 80.638 Li1 F4 Li2 80.638
F3 Li1 F4 99.362 F3 Li2 F4 99.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability