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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-213.107714
Energy at 298.15K 
HF Energy-212.847074
Nuclear repulsion energy52.319258
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 MP2/3-21G
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 756 722 0.00 9.82 0.09 0.16
2 Ag 406 387 0.00 0.52 0.42 0.59
3 B1u 702 670 193.02 0.00 0.00 0.00
4 B2u 641 612 268.67 0.00 0.00 0.00
5 B3g 627 599 0.00 0.22 0.75 0.86
6 B3u 303 290 195.96 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1717.3 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1639.2 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 MP2/3-21G
ABC
0.94458 0.27023 0.21012

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.128 0.000
Li2 0.000 -1.128 0.000
F3 0.000 0.000 1.281
F4 0.000 0.000 -1.281

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.25551.70691.7069
Li22.25551.70691.7069
F31.70691.70692.5627
F41.70691.70692.5627

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 82.706 Li1 F4 Li2 82.706
F3 Li1 F4 97.294 F3 Li2 F4 97.294
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability