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

using model chemistry: MP3=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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-659.316961
Energy at 298.15K-659.317024
HF Energy-659.147085
Nuclear repulsion energy48.703777
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=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 475 446 73.98      

Unscaled Zero Point Vibrational Energy (zpe) 237.5 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 222.9 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 MP3=FULL/6-31G*
B
0.24118

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 -1.303
Cl2 0.000 0.000 0.920

Atom - Atom Distances (Å)
  Mg1 Cl2
Mg12.2224
Cl22.2224

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