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

using model chemistry: SVWN/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 SVWN/6-311G**
 hartrees
Energy at 0K-213.941597
Energy at 298.15K 
HF Energy-213.941597
Nuclear repulsion energy52.290254
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 SVWN/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 715 708 0.00 6.79 0.08 0.14
2 Ag 365 362 0.00 0.39 0.50 0.67
3 B1u 726 718 226.40 0.00 0.00 0.00
4 B2u 616 609 266.94 0.00 0.00 0.00
5 B3g 613 607 0.00 0.68 0.75 0.86
6 B3u 285 282 177.00 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1659.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1642.7 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 SVWN/6-311G**
ABC
0.99245 0.26373 0.20836

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.100 0.000
Li2 0.000 -1.100 0.000
F3 0.000 0.000 1.297
F4 0.000 0.000 -1.297

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.20051.70081.7008
Li22.20051.70081.7008
F31.70081.70082.5940
F41.70081.70082.5940

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 80.614 Li1 F4 Li2 80.614
F3 Li1 F4 99.386 F3 Li2 F4 99.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.514      
2 Li 0.514      
3 F -0.514      
4 F -0.514      


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 -14.585 0.000 0.000
y 0.000 -3.932 0.000
z 0.000 0.000 -25.153
Traceless
 xyz
x -0.043 0.000 0.000
y 0.000 15.937 0.000
z 0.000 0.000 -15.894
Polar
3z2-r2-31.789
x2-y2-10.653
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.050 0.000 0.000
y 0.000 2.716 0.000
z 0.000 0.000 1.862


<r2> (average value of r2) Å2
<r2> 46.636
(<r2>)1/2 6.829