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

using model chemistry: mPW1PW91/6-31+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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-467.792205
Energy at 298.15K-467.792229
HF Energy-467.792205
Nuclear repulsion energy13.140372
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 mPW1PW91/6-31+G**
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 619 589 133.39      

Unscaled Zero Point Vibrational Energy (zpe) 309.6 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 294.7 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 mPW1PW91/6-31+G**
B
0.68390

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.746
Cl2 0.000 0.000 0.308

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0538
Cl22.0538

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.320      
2 Cl -0.320      


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 -7.354 7.354
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.698 0.000 0.000
y 0.000 -16.698 0.000
z 0.000 0.000 -2.193
Traceless
 xyz
x -7.253 0.000 0.000
y 0.000 -7.253 0.000
z 0.000 0.000 14.505
Polar
3z2-r229.010
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 2.696 0.000 0.000
y 0.000 2.696 0.000
z 0.000 0.000 3.895


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