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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-214.909193
Energy at 298.15K 
HF Energy-214.909193
Nuclear repulsion energy51.328862
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 BLYP/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 695 689 0.00 14.08 0.05 0.10
2 Ag 367 365 0.00 0.23 0.63 0.78
3 B1u 691 686 199.62 0.00 0.00 0.00
4 B2u 574 570 277.77 0.00 0.00 0.00
5 B3g 567 563 0.00 1.25 0.75 0.86
6 B3u 285 283 162.42 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1590.1 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1577.9 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 BLYP/6-31G**
ABC
0.97982 0.25138 0.20006

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 1.107 0.000
Li2 0.000 -1.107 0.000
F3 0.000 0.000 1.328
F4 0.000 0.000 -1.328

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.21461.72941.7294
Li22.21461.72941.7294
F31.72941.72942.6570
F41.72941.72942.6570

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 79.623 Li1 F4 Li2 79.623
F3 Li1 F4 100.377 F3 Li2 F4 100.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.466      
2 Li 0.466      
3 F -0.466      
4 F -0.466      


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 -15.128 0.000 0.000
y 0.000 -4.537 0.000
z 0.000 0.000 -25.750
Traceless
 xyz
x 0.016 0.000 0.000
y 0.000 15.902 0.000
z 0.000 0.000 -15.918
Polar
3z2-r2-31.836
x2-y2-10.591
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.408 0.000 0.000
y 0.000 3.422 0.000
z 0.000 0.000 1.994


<r2> (average value of r2) Å2
<r2> 48.580
(<r2>)1/2 6.970