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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-214.688202
Energy at 298.15K 
HF Energy-214.080386
Nuclear repulsion energy51.037034
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/cc-pVQZ
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 659 625 0.00 3.77 0.02 0.05
2 Ag 359 341 0.00 0.21 0.11 0.21
3 B1u 663 629 283.75 0.00 0.00 0.00
4 B2u 565 536 277.63 0.00 0.00 0.00
5 B3g 555 526 0.00 0.53 0.75 0.86
6 B3u 287 272 200.95 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1544.3 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1464.7 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/cc-pVQZ
ABC
0.95959 0.24957 0.19806

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.119 0.000
Li2 0.000 -1.119 0.000
F3 0.000 0.000 1.333
F4 0.000 0.000 -1.333

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23781.74061.7406
Li22.23781.74061.7406
F31.74061.74062.6666
F41.74061.74062.6666

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 80.008 Li1 F4 Li2 80.008
F3 Li1 F4 99.992 F3 Li2 F4 99.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability