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

using model chemistry: MP2=FULL/6-31G*

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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-659.305307
Energy at 298.15K-659.305369
HF Energy-659.147094
Nuclear repulsion energy48.676411
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/6-31G*
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 474 447 73.43      

Unscaled Zero Point Vibrational Energy (zpe) 237.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 223.4 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/6-31G*
B
0.24091

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.300
Cl2 0.000 0.000 0.918

Atom - Atom Distances (Å)
  Mg1 Cl2
Mg12.2178
Cl22.2178

picture of magnesium monochloride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability