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

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 D*H 1Σg
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-1118.825092
Energy at 298.15K-1118.825135
Nuclear repulsion energy134.221860
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 Σg 331 301 0.00      
2 Σu 633 576 181.54      
3 Πu 112 102 69.84      
3 Πu 112 102 69.84      

Unscaled Zero Point Vibrational Energy (zpe) 594.4 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 541.0 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
0.05080

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

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 2.178
Cl3 0.000 0.000 -2.178

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.17832.1783
Cl22.17834.3565
Cl32.17834.3565

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.840      
2 Cl -0.420      
3 Cl -0.420      


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 -33.164 0.000 0.000
y 0.000 -33.164 0.000
z 0.000 0.000 -52.390
Traceless
 xyz
x 9.613 0.000 0.000
y 0.000 9.613 0.000
z 0.000 0.000 -19.226
Polar
3z2-r2-38.452
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 4.770 0.000 0.000
y 0.000 4.770 0.000
z 0.000 0.000 7.304


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000