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

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-214.611942
Energy at 298.15K 
HF Energy-214.071192
Nuclear repulsion energy51.348106
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 CCD/Def2TZVPP
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 371 371 0.00      
2 Ag 673 673 0.00      
3 B1u 678 678 294.69      
4 B2u 581 581 300.21      
5 B3g 568 568 0.00      
6 B3u 296 296 222.05      

Unscaled Zero Point Vibrational Energy (zpe) 1583.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1583.3 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 CCD/Def2TZVPP
ABC
0.95746 0.25426 0.20090

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.120 0.000
Li2 0.000 -1.120 0.000
F3 0.000 0.000 1.321
F4 0.000 0.000 -1.321

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24031.73201.7320
Li22.24031.73201.7320
F31.73201.73202.6419
F41.73201.73202.6419

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 80.595 Li1 F4 Li2 80.595
F3 Li1 F4 99.405 F3 Li2 F4 99.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability