return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-48.558177
Energy at 298.15K 
HF Energy-48.334183
Nuclear repulsion energy17.731009
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/CEP-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 656 634 0.00 1.59 0.51 0.68
2 Ag 326 315 0.00 0.54 0.32 0.48
3 B1u 610 590 264.66 0.00 0.00 0.00
4 B2u 522 504 315.19 0.00 0.00 0.00
5 B3g 525 508 0.00 0.12 0.75 0.86
6 B3u 286 277 269.99 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1463.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1413.8 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/CEP-31G
ABC
0.74770 0.24055 0.18199

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.268 0.000
Li2 0.000 -1.268 0.000
F3 0.000 0.000 1.358
F4 0.000 0.000 -1.358

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.53521.85771.8577
Li22.53521.85771.8577
F31.85771.85772.7162
F41.85771.85772.7162

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 86.052 Li1 F4 Li2 86.052
F3 Li1 F4 93.948 F3 Li2 F4 93.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability