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

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-214.406259
Energy at 298.15K 
HF Energy-214.001315
Nuclear repulsion energy50.926576
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/cc-pVDZ
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 366 347 0.00      
2 Ag 702 666 0.00      
3 B1u 692 656 210.25      
4 B2u 583 553 297.97      
5 B3g 576 546 0.00      
6 B3u 307 291 223.90      

Unscaled Zero Point Vibrational Energy (zpe) 1613.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1529.5 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/cc-pVDZ
ABC
0.92122 0.25262 0.19825

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.142 0.000
Li2 0.000 -1.142 0.000
F3 0.000 0.000 1.325
F4 0.000 0.000 -1.325

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.28391.74941.7494
Li22.28391.74941.7494
F31.74941.74942.6505
F41.74941.74942.6505

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 81.504 Li1 F4 Li2 81.504
F3 Li1 F4 98.496 F3 Li2 F4 98.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability