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All results from a given calculation for Li2F2 (Lithium fluoride dimer)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-214.511139
Energy at 298.15K 
HF Energy-214.057986
Nuclear repulsion energy50.498542
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)/TZVP
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 355 342        
2 Ag 658 633        
3 B1u 642 618        
4 B2u 562 541        
5 B3g 555 534        
6 B3u 299 288        

Unscaled Zero Point Vibrational Energy (zpe) 1535.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1477.5 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(T)/TZVP
ABC
0.90080 0.24894 0.19504

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.155 0.000
Li2 0.000 -1.155 0.000
F3 0.000 0.000 1.335
F4 0.000 0.000 -1.335

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.30971.76521.7652
Li22.30971.76521.7652
F31.76521.76522.6700
F41.76521.76522.6700

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 81.723 Li1 F4 Li2 81.723
F3 Li1 F4 98.277 F3 Li2 F4 98.277
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability