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

using model chemistry: MP2/6-31G**

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**
 hartrees
Energy at 0K-214.366433
Energy at 298.15K 
HF Energy-213.981836
Nuclear repulsion energy51.178334
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**
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 707 662 0.00 3.79 0.06 0.12
2 Ag 375 351 0.00 0.24 0.31 0.48
3 B1u 709 664 228.88 0.00 0.00 0.00
4 B2u 588 551 301.92 0.00 0.00 0.00
5 B3g 587 549 0.00 0.80 0.75 0.86
6 B3u 297 278 191.69 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1630.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1527.2 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**
ABC
0.96262 0.25122 0.19923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.117 0.000
Li2 0.000 -1.117 0.000
F3 0.000 0.000 1.329
F4 0.000 0.000 -1.329

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23431.73611.7361
Li22.23431.73611.7361
F31.73611.73612.6578
F41.73611.73612.6578

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 80.104 Li1 F4 Li2 80.104
F3 Li1 F4 99.896 F3 Li2 F4 99.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability