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

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-214.389053
Energy at 298.15K 
HF Energy-213.994225
Nuclear repulsion energy50.535449
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 MP2/6-31+G**
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 641 603 0.00 2.11 0.03 0.06
2 Ag 356 335 0.00 0.34 0.26 0.41
3 B1u 642 604 303.04 0.00 0.00 0.00
4 B2u 547 514 299.03 0.00 0.00 0.00
5 B3g 549 516 0.00 0.35 0.75 0.86
6 B3u 291 273 217.10 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1512.5 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1422.7 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 MP2/6-31+G**
ABC
0.92886 0.24610 0.19455

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.137 0.000
Li2 0.000 -1.137 0.000
F3 0.000 0.000 1.343
F4 0.000 0.000 -1.343

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.27451.75961.7596
Li22.27451.75961.7596
F31.75961.75962.6854
F41.75961.75962.6854

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 80.530 Li1 F4 Li2 80.530
F3 Li1 F4 99.470 F3 Li2 F4 99.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability