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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-214.561515
Energy at 298.15K 
HF Energy-214.045980
Nuclear repulsion energy51.377457
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/6-311G**
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 699 663 0.00 2.73 0.11 0.19
2 Ag 368 350 0.00 0.38 0.38 0.55
3 B1u 709 673 242.35 0.00 0.00 0.00
4 B2u 589 558 287.91 0.00 0.00 0.00
5 B3g 592 562 0.00 0.48 0.75 0.86
6 B3u 293 278 198.80 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1625.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1541.5 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/6-311G**
ABC
0.97092 0.25309 0.20076

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.112 0.000
Li2 0.000 -1.112 0.000
F3 0.000 0.000 1.324
F4 0.000 0.000 -1.324

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22471.72931.7293
Li22.22471.72931.7293
F31.72931.72932.6480
F41.72931.72932.6480

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 80.071 Li1 F4 Li2 80.071
F3 Li1 F4 99.929 F3 Li2 F4 99.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability