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

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-214.414984
Energy at 298.15K 
HF Energy-214.001206
Nuclear repulsion energy50.797970
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/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 364 344 0.00      
2 Ag 697 660 0.00      
3 B1u 686 650 202.30      
4 B2u 578 548 294.12      
5 B3g 571 541 0.00      
6 B3u 304 288 216.99      

Unscaled Zero Point Vibrational Energy (zpe) 1599.8 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1515.5 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/cc-pVDZ
ABC
0.91873 0.25107 0.19719

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.144 0.000
Li2 0.000 -1.144 0.000
F3 0.000 0.000 1.329
F4 0.000 0.000 -1.329

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.28701.75351.7535
Li22.28701.75351.7535
F31.75351.75352.6586
F41.75351.75352.6586

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 81.407 Li1 F4 Li2 81.407
F3 Li1 F4 98.593 F3 Li2 F4 98.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability