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: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-214.394254
Energy at 298.15K 
HF Energy-213.995029
Nuclear repulsion energy51.762848
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 MP3=FULL/6-31+G**
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 368 343 0.00      
2 Ag 695 648 0.00      
3 B1u 688 641 309.29      
4 B2u 583 543 301.30      
5 B3g 590 549 0.00      
6 B3u 313 291 221.81      

Unscaled Zero Point Vibrational Energy (zpe) 1617.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1507.3 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 MP3=FULL/6-31+G**
ABC
0.99821 0.25545 0.20340

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.097 0.000
Li2 0.000 -1.097 0.000
F3 0.000 0.000 1.318
F4 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.19411.71471.7147
Li22.19411.71471.7147
F31.71471.71472.6357
F41.71471.71472.6357

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 79.551 Li1 F4 Li2 79.551
F3 Li1 F4 100.449 F3 Li2 F4 100.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability