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

using model chemistry: CID/6-31G*

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 CID/6-31G*
 hartrees
Energy at 0K-467.152367
Energy at 298.15K-467.152400
HF Energy-467.009187
Nuclear repulsion energy13.061015
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 CID/6-31G*
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 638 589 119.28      

Unscaled Zero Point Vibrational Energy (zpe) 319.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 294.6 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 CID/6-31G*
B
0.67566

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.756
Cl2 0.000 0.000 0.310

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0663
Cl22.0663

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability