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

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-214.989545
Energy at 298.15K 
HF Energy-214.989545
Nuclear repulsion energy51.106613
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/6-311G*
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 678 676 0.00 9.69 0.07 0.14
2 Ag 359 358 0.00 0.42 0.48 0.65
3 B1u 683 681 224.32 0.00 0.00 0.00
4 B2u 574 573 264.24 0.00 0.00 0.00
5 B3g 565 564 0.00 0.97 0.75 0.86
6 B3u 284 283 173.04 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1570.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 1567.0 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/6-311G*
ABC
0.96916 0.24946 0.19839

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.334
F4 0.000 0.000 -1.334

Atom - Atom Distances (Å)
  Li1 Li2 F3 F4
Li12.22681.73731.7373
Li22.22681.73731.7373
F31.73731.73732.6672
F41.73731.73732.6672

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 79.715 Li1 F4 Li2 79.715
F3 Li1 F4 100.285 F3 Li2 F4 100.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.515      
2 Li 0.515      
3 F -0.515      
4 F -0.515      


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 -14.756 0.000 0.000
y 0.000 -3.950 0.000
z 0.000 0.000 -25.908
Traceless
 xyz
x 0.173 0.000 0.000
y 0.000 16.382 0.000
z 0.000 0.000 -16.555
Polar
3z2-r2-33.111
x2-y2-10.806
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.229 0.000 0.000
y 0.000 3.019 0.000
z 0.000 0.000 1.973


<r2> (average value of r2) Å2
<r2> 48.739
(<r2>)1/2 6.981