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All results from a given calculation for MgCl (magnesium monochloride)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-659.301623
Energy at 298.15K 
HF Energy-659.147098
Nuclear repulsion energy48.664328
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
B
0.24079

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.304
Cl2 0.000 0.000 0.920

Atom - Atom Distances (Å)
  Mg1 Cl2
Mg12.2236
Cl22.2236

picture of magnesium monochloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability