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

using model chemistry: HF/cc-pVTZ

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 HF/cc-pVTZ
 hartrees
Energy at 0K-467.051253
Energy at 298.15K-467.051293
HF Energy-467.051253
Nuclear repulsion energy13.243212
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 HF/cc-pVTZ
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 644 586 138.74 3.96 0.18 0.31

Unscaled Zero Point Vibrational Energy (zpe) 321.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 293.0 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 HF/cc-pVTZ
B
0.69464

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.732
Cl2 0.000 0.000 0.306

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0379
Cl22.0379

picture of lithium chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.457      
2 Cl -0.457      


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 -7.272 7.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.365 0.000 0.000
y 0.000 -16.365 0.000
z 0.000 0.000 -2.019
Traceless
 xyz
x -7.173 0.000 0.000
y 0.000 -7.173 0.000
z 0.000 0.000 14.346
Polar
3z2-r228.693
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.961 0.000 0.000
y 0.000 2.961 0.000
z 0.000 0.000 3.263


<r2> (average value of r2) Å2
<r2> 17.825
(<r2>)1/2 4.222