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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-214.498566
Energy at 298.15K 
HF Energy-213.994806
Nuclear repulsion energy50.986515
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 MP2/6-31G(2df,p)
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 691 652 0.00 3.68 0.05 0.09
2 Ag 366 346 0.00 0.12 0.05 0.09
3 B1u 692 653 237.30 0.00 0.00 0.00
4 B2u 579 546 288.37 0.00 0.00 0.00
5 B3g 568 537 0.00 1.28 0.75 0.86
6 B3u 298 282 193.23 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1596.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1508.1 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 MP2/6-31G(2df,p)
ABC
0.94240 0.25088 0.19813

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.129 0.000
Li2 0.000 -1.129 0.000
F3 0.000 0.000 1.330
F4 0.000 0.000 -1.330

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.25811.74451.7445
Li22.25811.74451.7445
F31.74451.74452.6596
F41.74451.74452.6596

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 80.665 Li1 F4 Li2 80.665
F3 Li1 F4 99.335 F3 Li2 F4 99.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability