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All results from a given calculation for LiK (Lithium Potassium)

using model chemistry: BLYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-607.413133
Energy at 298.15K-607.413688
HF Energy-607.413133
Nuclear repulsion energy8.879194
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/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 192 191 2.19      

Unscaled Zero Point Vibrational Energy (zpe) 95.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 95.7 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 BLYP/TZVP
B
0.24570

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.934
K2 0.000 0.000 0.463

Atom - Atom Distances (Å)
  Li1 K2
Li13.3971
K23.3971

picture of Lithium Potassium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li -0.104      
2 K 0.104      


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 2.337 2.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.038 0.000 0.000
y 0.000 -28.038 0.000
z 0.000 0.000 -21.495
Traceless
 xyz
x -3.271 0.000 0.000
y 0.000 -3.271 0.000
z 0.000 0.000 6.543
Polar
3z2-r213.085
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 24.805 0.000 0.000
y 0.000 24.805 0.000
z 0.000 0.000 60.892


<r2> (average value of r2) Å2
<r2> 46.049
(<r2>)1/2 6.786