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

using model chemistry: MP3/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-214.466961
Energy at 298.15K 
HF Energy-214.017987
Nuclear repulsion energy50.991347
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/daug-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 366 366 0.00      
2 Ag 670 670 0.00      
3 B1u 677 677 299.90      
4 B2u 575 575 286.15      
5 B3g 574 574 0.00      
6 B3u 277 277 212.17      

Unscaled Zero Point Vibrational Energy (zpe) 1568.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1568.9 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 MP3/daug-cc-pVDZ
ABC
0.95468 0.24950 0.19780

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.122 0.000
Li2 0.000 -1.122 0.000
F3 0.000 0.000 1.333
F4 0.000 0.000 -1.333

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24361.74261.7426
Li22.24361.74261.7426
F31.74261.74262.6670
F41.74261.74262.6670

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 80.144 Li1 F4 Li2 80.144
F3 Li1 F4 99.856 F3 Li2 F4 99.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability