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

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-214.229455
Energy at 298.15K 
HF Energy-213.960711
Nuclear repulsion energy51.118247
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 QCISD/6-31G
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 374 360 0.00      
2 Ag 705 679 0.00      
3 B1u 662 638 228.58      
4 B2u 601 579 295.22      
5 B3g 583 562 0.00      
6 B3u 304 293 241.42      

Unscaled Zero Point Vibrational Energy (zpe) 1614.0 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 1555.3 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 QCISD/6-31G
ABC
0.89410 0.25900 0.20082

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.159 0.000
Li2 0.000 -1.159 0.000
F3 0.000 0.000 1.309
F4 0.000 0.000 -1.309

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.31831.74831.7483
Li22.31831.74831.7483
F31.74831.74832.6176
F41.74831.74832.6176

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 83.060 Li1 F4 Li2 83.060
F3 Li1 F4 96.940 F3 Li2 F4 96.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability