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

using model chemistry: TPSSh/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 TPSSh/6-31G*
 hartrees
Energy at 0K-467.790547
Energy at 298.15K-467.790574
HF Energy-467.790547
Nuclear repulsion energy13.099513
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 TPSSh/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 627 602 106.98      

Unscaled Zero Point Vibrational Energy (zpe) 313.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 300.8 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 TPSSh/6-31G*
B
0.67965

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.754
Cl2 0.000 0.000 0.310

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0639
Cl22.0639

picture of lithium chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.429      
2 Cl -0.429      


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 -7.164 7.164
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.567 0.000 0.000
y 0.000 2.567 0.000
z 0.000 0.000 3.875


<r2> (average value of r2) Å2
<r2> 18.166
(<r2>)1/2 4.262