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/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-214.609188
Energy at 298.15K 
HF Energy-214.058655
Nuclear repulsion energy51.253236
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/6-311+G(3df,2p)
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 369 348 0.00      
2 Ag 670 632 0.00      
3 B1u 679 641 302.75      
4 B2u 575 542 284.24      
5 B3g 570 537 0.00      
6 B3u 293 276 210.25      

Unscaled Zero Point Vibrational Energy (zpe) 1577.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1487.9 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 CCD/6-311+G(3df,2p)
ABC
0.96686 0.25180 0.19977

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.115 0.000
Li2 0.000 -1.115 0.000
F3 0.000 0.000 1.327
F4 0.000 0.000 -1.327

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22941.73341.7334
Li22.22941.73341.7334
F31.73341.73342.6548
F41.73341.73342.6548

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 80.045 Li1 F4 Li2 80.045
F3 Li1 F4 99.955 F3 Li2 F4 99.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability