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: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-214.366587
Energy at 298.15K 
HF Energy-213.982020
Nuclear repulsion energy51.356031
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 CCSD/6-31G*
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 378 357 0.00      
2 Ag 715 676 0.00      
3 B1u 719 679 235.53      
4 B2u 597 563 304.51      
5 B3g 596 563 0.00      
6 B3u 299 282 196.60      

Unscaled Zero Point Vibrational Energy (zpe) 1651.5 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1559.5 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 CCSD/6-31G*
ABC
0.96705 0.25324 0.20068

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

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 1.324
F4 0.000 0.000 -1.324

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22921.73041.7304
Li22.22921.73041.7304
F31.73041.73042.6472
F41.73041.73042.6472

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 80.200 Li1 F4 Li2 80.200
F3 Li1 F4 99.800 F3 Li2 F4 99.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability