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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-214.672803
Energy at 298.15K 
HF Energy-214.061901
Nuclear repulsion energy51.187374
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=FULL/cc-pVTZ
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 673 639 0.00 3.03 0.05 0.10
2 Ag 361 343 0.00 0.22 0.16 0.27
3 B1u 684 649 265.78 0.00 0.00 0.00
4 B2u 569 540 278.03 0.00 0.00 0.00
5 B3g 571 542 0.00 0.70 0.75 0.86
6 B3u 288 274 200.75 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1572.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1492.7 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/cc-pVTZ
ABC
0.98462 0.24886 0.19865

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.105 0.000
Li2 0.000 -1.105 0.000
F3 0.000 0.000 1.335
F4 0.000 0.000 -1.335

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20921.73291.7329
Li22.20921.73291.7329
F31.73291.73292.6704
F41.73291.73292.6704

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 79.201 Li1 F4 Li2 79.201
F3 Li1 F4 100.799 F3 Li2 F4 100.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability