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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-214.571763
Energy at 298.15K 
HF Energy-214.062009
Nuclear repulsion energy51.360258
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 CISD/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 368 342 0.00      
2 Ag 681 634 0.00      
3 B1u 690 642 283.25      
4 B2u 580 539 289.64      
5 B3g 575 534 0.00      
6 B3u 295 274 213.42      

Unscaled Zero Point Vibrational Energy (zpe) 1594.2 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1482.3 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 CISD/cc-pVTZ
ABC
0.96902 0.25307 0.20066

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.113 0.000
Li2 0.000 -1.113 0.000
F3 0.000 0.000 1.324
F4 0.000 0.000 -1.324

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22691.73001.7300
Li22.22691.73001.7300
F31.73001.73002.6481
F41.73001.73002.6481

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 80.123 Li1 F4 Li2 80.123
F3 Li1 F4 99.877 F3 Li2 F4 99.877
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability