return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for LiCl (lithium chloride)

using model chemistry: HF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-467.040923
Energy at 298.15K-467.040960
HF Energy-467.040923
Nuclear repulsion energy13.253909
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/6-311G*
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 641 580 153.75      

Unscaled Zero Point Vibrational Energy (zpe) 320.5 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 289.9 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/6-311G*
B
0.69577

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.731
Cl2 0.000 0.000 0.305

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0362
Cl22.0362

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 HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.635      
2 Cl -0.635      


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 -7.612 7.612
CHELPG        
AIM        
ESP 0.000 0.000 -7.642 7.642


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.616 0.000 0.000
y 0.000 -16.616 0.000
z 0.000 0.000 -2.469
Traceless
 xyz
x -7.074 0.000 0.000
y 0.000 -7.074 0.000
z 0.000 0.000 14.147
Polar
3z2-r228.294
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 2.232 0.000 0.000
y 0.000 2.232 0.000
z 0.000 0.000 3.188


<r2> (average value of r2) Å2
<r2> 18.006
(<r2>)1/2 4.243