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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-606.764690
Energy at 298.15K-606.765274
HF Energy-606.580373
Nuclear repulsion energy9.015710
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 212 201 6.05      

Unscaled Zero Point Vibrational Energy (zpe) 105.8 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 100.6 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 MP2/6-311G**
B
0.25331

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -2.889
K2 0.000 0.000 0.456

Atom - Atom Distances (Å)
  Li1 K2
Li13.3456
K23.3456

picture of Lithium Potassium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability