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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-214.758500
Energy at 298.15K 
HF Energy-214.630779
Nuclear repulsion energy51.726941
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 B2PLYP=FULL/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 718 681 0.00 5.61 0.06 0.11
2 Ag 377 357 0.00 0.21 0.42 0.59
3 B1u 722 685 221.62 0.00 0.00 0.00
4 B2u 597 567 293.76 0.00 0.00 0.00
5 B3g 597 567 0.00 0.84 0.75 0.86
6 B3u 296 281 183.46 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1653.6 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1568.2 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 B2PLYP=FULL/6-31G*
ABC
0.99375 0.25545 0.20321

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.100 0.000
Li2 0.000 -1.100 0.000
F3 0.000 0.000 1.318
F4 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.19901.71631.7163
Li22.19901.71631.7163
F31.71631.71632.6358
F41.71631.71632.6358

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 79.677 Li1 F4 Li2 79.677
F3 Li1 F4 100.323 F3 Li2 F4 100.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability