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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-214.617005
Energy at 298.15K 
HF Energy-214.058280
Nuclear repulsion energy50.880723
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 MP2/6-311+G(3df,2p)
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 654 617 0.00 3.70 0.02 0.03
2 Ag 361 340 0.00 0.28 0.14 0.24
3 B1u 659 622 295.88 0.00 0.00 0.00
4 B2u 559 528 278.59 0.00 0.00 0.00
5 B3g 554 523 0.00 0.39 0.75 0.86
6 B3u 288 272 204.17 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1537.4 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 1450.4 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 MP2/6-311+G(3df,2p)
ABC
0.95619 0.24776 0.19678

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

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 1.338
F4 0.000 0.000 -1.338

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24181.74561.7456
Li22.24181.74561.7456
F31.74561.74562.6763
F41.74561.74562.6763

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 79.902 Li1 F4 Li2 79.902
F3 Li1 F4 100.098 F3 Li2 F4 100.098
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability