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All results from a given calculation for LiCl (lithium chloride)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-15.116482
Energy at 298.15K-15.116491
HF Energy-14.976688
Nuclear repulsion energy1.757418
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/CEP-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 Σ 596 566 135.53      

Unscaled Zero Point Vibrational Energy (zpe) 298.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 283.1 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/CEP-31G*
B
0.64934

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.792
Cl2 0.000 0.000 0.316

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.1078
Cl22.1078

picture of lithium chloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability