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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1119.130278
Energy at 298.15K-1119.130301
Nuclear repulsion energy132.323917
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 MP2=FULL/aug-cc-pVDZ
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 315 305 0.00      
2 Σu 612 593 161.19      
3 Πu 115 111 61.86      
3 Πu 115 111 61.86      

Unscaled Zero Point Vibrational Energy (zpe) 578.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 560.6 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 MP2=FULL/aug-cc-pVDZ
B
0.04937

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

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 2.210
Cl3 0.000 0.000 -2.210

Atom - Atom Distances (Å)
  Mg1 Cl2 Cl3
Mg12.20952.2095
Cl22.20954.4190
Cl32.20954.4190

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