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

using model chemistry: CCSD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-214.472342
Energy at 298.15K 
HF Energy-214.016850
Nuclear repulsion energy50.791312
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/aug-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 363 350 0.00      
2 Ag 662 638 0.00      
3 B1u 669 644 301.96      
4 B2u 571 550 287.30      
5 B3g 571 550 0.00      
6 B3u 290 280 212.80      

Unscaled Zero Point Vibrational Energy (zpe) 1562.8 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1505.6 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/aug-cc-pVDZ
ABC
0.94829 0.24742 0.19622

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.126 0.000
Li2 0.000 -1.126 0.000
F3 0.000 0.000 1.339
F4 0.000 0.000 -1.339

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.25111.74931.7493
Li22.25111.74931.7493
F31.74931.74932.6782
F41.74931.74932.6782

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 80.097 Li1 F4 Li2 80.097
F3 Li1 F4 99.903 F3 Li2 F4 99.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability