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

using model chemistry: B2PLYP=FULL/6-31+G**

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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-467.617164
Energy at 298.15K-467.617191
HF Energy-467.568286
Nuclear repulsion energy13.148764
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 B2PLYP=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 623 593 132.45      

Unscaled Zero Point Vibrational Energy (zpe) 311.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 296.4 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 B2PLYP=FULL/6-31+G**
B
0.68477

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.749
Cl2 0.000 0.000 0.309

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0571
Cl22.0571

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