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All results from a given calculation for MgCl2 (Magnesium dichloride)

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 D*H 1Σg
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-1118.791504
Energy at 298.15K-1118.791576
Nuclear repulsion energy133.805893
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 Σg 329 299 0.00      
2 Σu 633 575 205.85      
3 Πu 122 111 76.99      
3 Πu 122 111 76.99      

Unscaled Zero Point Vibrational Energy (zpe) 603.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 547.9 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
0.05049

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
Cl2 0.000 0.000 2.185
Cl3 0.000 0.000 -2.185

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.18502.1850
Cl22.18504.3701
Cl32.18504.3701

picture of Magnesium dichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Mg1 Cl3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.917      
2 Cl -0.458      
3 Cl -0.458      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.722 0.000 0.000
y 0.000 -33.722 0.000
z 0.000 0.000 -54.794
Traceless
 xyz
x 10.536 0.000 0.000
y 0.000 10.536 0.000
z 0.000 0.000 -21.072
Polar
3z2-r2-42.144
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 3.903 0.000 0.000
y 0.000 3.903 0.000
z 0.000 0.000 7.326


<r2> (average value of r2) Å2
<r2> 187.778
(<r2>)1/2 13.703