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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-214.285192
Energy at 298.15K 
HF Energy-214.026219
Nuclear repulsion energy50.191485
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/SDD
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 665 642 0.00 2.90 0.13 0.23
2 Ag 354 342 0.00 0.56 0.25 0.40
3 B1u 626 605 230.63 0.00 0.00 0.00
4 B2u 571 551 282.79 0.00 0.00 0.00
5 B3g 561 542 0.00 0.12 0.75 0.86
6 B3u 299 289 257.64 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1538.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1484.9 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/SDD
ABC
0.86207 0.24968 0.19360

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.181 0.000
Li2 0.000 -1.181 0.000
F3 0.000 0.000 1.333
F4 0.000 0.000 -1.333

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.36101.78061.7806
Li22.36101.78061.7806
F31.78061.78062.6660
F41.78061.78062.6660

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 83.056 Li1 F4 Li2 83.056
F3 Li1 F4 96.944 F3 Li2 F4 96.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability