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: CCD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-214.628956
Energy at 298.15K 
HF Energy-214.065926
Nuclear repulsion energy51.193453
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/daug-cc-pVTZ
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 360 360 0.00      
2 Ag 668 668 0.00      
3 B1u 675 675 302.29      
4 B2u 573 573 283.73      
5 B3g 566 566 0.00      
6 B3u 288 288 209.45      

Unscaled Zero Point Vibrational Energy (zpe) 1565.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1565.1 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/daug-cc-pVTZ
ABC
0.96430 0.25124 0.19931

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.116 0.000
Li2 0.000 -1.116 0.000
F3 0.000 0.000 1.329
F4 0.000 0.000 -1.329

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23241.73541.7354
Li22.23241.73541.7354
F31.73541.73542.6577
F41.73541.73542.6577

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 80.058 Li1 F4 Li2 80.058
F3 Li1 F4 99.942 F3 Li2 F4 99.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability