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

using model chemistry: CID/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-214.567724
Energy at 298.15K 
HF Energy-214.058794
Nuclear repulsion energy51.474620
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 CID/6-311+G(3df,2p)
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 373 345 0.00      
2 Ag 679 627 0.00      
3 B1u 689 636 306.98      
4 B2u 583 539 287.56      
5 B3g 577 533 0.00      
6 B3u 296 274 213.76      

Unscaled Zero Point Vibrational Energy (zpe) 1598.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1476.8 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 CID/6-311+G(3df,2p)
ABC
0.97412 0.25410 0.20153

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.111 0.000
Li2 0.000 -1.111 0.000
F3 0.000 0.000 1.321
F4 0.000 0.000 -1.321

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22111.72611.7261
Li22.22111.72611.7261
F31.72611.72612.6427
F41.72611.72612.6427

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 80.091 Li1 F4 Li2 80.091
F3 Li1 F4 99.909 F3 Li2 F4 99.909
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability