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

using model chemistry: B2PLYP=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-211.583279
Energy at 298.15K 
HF Energy-211.548956
Nuclear repulsion energy55.821477
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/STO-3G
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 904 904 0.00 25.80 0.10 0.18
2 Ag 443 443 0.00 0.94 0.71 0.83
3 B1u 811 811 92.92 0.00 0.57 0.73
4 B2u 875 875 189.54 0.00 0.62 0.77
5 B3g 774 774 0.00 0.09 0.75 0.86
6 B3u 254 254 62.36 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2030.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2030.3 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/STO-3G
ABC
0.98418 0.32120 0.24217

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.105 0.000
Li2 0.000 -1.105 0.000
F3 0.000 0.000 1.175
F4 0.000 0.000 -1.175

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20971.61301.6130
Li22.20971.61301.6130
F31.61301.61302.3505
F41.61301.61302.3505

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 86.462 Li1 F4 Li2 86.462
F3 Li1 F4 93.538 F3 Li2 F4 93.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability