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)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-214.629006
Energy at 298.15K 
HF Energy-214.061759
Nuclear repulsion energy51.014758
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)/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 360 351        
2 Ag 669 653        
3 B1u 677 660        
4 B2u 566 552        
5 B3g 564 549        
6 B3u 289 281        

Unscaled Zero Point Vibrational Energy (zpe) 1562.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1523.0 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)/cc-pVTZ
ABC
0.96094 0.24919 0.19788

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.118 0.000
Li2 0.000 -1.118 0.000
F3 0.000 0.000 1.334
F4 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.23631.74091.7409
Li22.23631.74091.7409
F31.74091.74092.6686
F41.74091.74092.6686

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 79.924 Li1 F4 Li2 79.924
F3 Li1 F4 100.076 F3 Li2 F4 100.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability