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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-214.698955
Energy at 298.15K 
HF Energy-214.608068
Nuclear repulsion energy51.607696
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 712 712 0.00 8.69 0.08 0.15
2 Ag 374 374 0.00 0.47 0.44 0.61
3 B1u 668 668 217.78 0.00 0.00 0.00
4 B2u 609 609 289.28 0.00 0.00 0.00
5 B3g 589 589 0.00 0.17 0.75 0.86
6 B3u 302 302 226.91 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1627.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1627.2 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
0.90993 0.26417 0.20473

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 1.149 0.000
Li2 0.000 -1.149 0.000
F3 0.000 0.000 1.296
F4 0.000 0.000 -1.296

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.29811.73201.7320
Li22.29811.73201.7320
F31.73201.73202.5919
F41.73201.73202.5919

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 83.124 Li1 F4 Li2 83.124
F3 Li1 F4 96.876 F3 Li2 F4 96.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability