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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1AG
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-214.948830
Energy at 298.15K 
HF Energy-214.948830
Nuclear repulsion energy51.638022
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 B1B95/6-311G*
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 705 676 0.00 489.56 0.27 0.42
2 Ag 367 352 0.00 48.23 0.35 0.51
3 B1u 722 692 248.33 0.00 0.00 0.00
4 B2u 611 586 278.92 0.00 0.00 0.00
5 B3g 586 562 0.00 1096.98 0.75 0.86
6 B3u 289 277 195.88 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1639.5 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 1571.6 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 B1B95/6-311G*
ABC
0.96983 0.25695 0.20313

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

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 1.314
F4 0.000 0.000 -1.314

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22601.72201.7220
Li22.22601.72201.7220
F31.72201.72202.6280
F41.72201.72202.6280

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 80.530 Li1 F4 Li2 80.530
F3 Li1 F4 99.470 F3 Li2 F4 99.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.581      
2 Li 0.581      
3 F -0.581      
4 F -0.581      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.172 0.000 0.000
y 0.000 -3.137 0.000
z 0.000 0.000 -25.702
Traceless
 xyz
x 0.247 0.000 0.000
y 0.000 16.801 0.000
z 0.000 0.000 -17.048
Polar
3z2-r2-34.096
x2-y2-11.036
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.777 0.000 0.000
y 0.000 2.329 0.000
z 0.000 0.000 1.654


<r2> (average value of r2) Å2
<r2> 47.466
(<r2>)1/2 6.890