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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-214.281436
Energy at 298.15K 
HF Energy-214.025467
Nuclear repulsion energy50.076171
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/LANL2DZ
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 671 647 0.00 3.55 0.12 0.21
2 Ag 355 342 0.00 0.54 0.28 0.44
3 B1u 628 605 239.04 0.00 0.00 0.00
4 B2u 570 549 297.96 0.00 0.00 0.00
5 B3g 555 534 0.00 0.12 0.75 0.86
6 B3u 299 288 258.88 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1539.1 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1482.3 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/LANL2DZ
ABC
0.85135 0.24947 0.19293

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.188 0.000
Li2 0.000 -1.188 0.000
F3 0.000 0.000 1.334
F4 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.37581.78591.7859
Li22.37581.78591.7859
F31.78591.78592.6672
F41.78591.78592.6672

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 83.387 Li1 F4 Li2 83.387
F3 Li1 F4 96.613 F3 Li2 F4 96.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability