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(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-214.426847
Energy at 298.15K 
HF Energy-214.001152
Nuclear repulsion energy50.858160
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(T)=FULL/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 356 343        
2 Ag 688 663        
3 B1u 698 673        
4 B2u 579 557        
5 B3g 588 566        
6 B3u 300 289        

Unscaled Zero Point Vibrational Energy (zpe) 1604.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1545.6 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(T)=FULL/cc-pVDZ
ABC
0.95430 0.24775 0.19669

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.338
F4 0.000 0.000 -1.338

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.24401.74631.7463
Li22.24401.74631.7463
F31.74631.74632.6764
F41.74631.74632.6764

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 79.956 Li1 F4 Li2 79.956
F3 Li1 F4 100.044 F3 Li2 F4 100.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability