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All results from a given calculation for Mg2 (Magnesium diatomic)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-399.515202
Energy at 298.15K-399.514823
HF Energy-399.211853
Nuclear repulsion energy17.661839
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/6-311G*
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 31 29 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 14.6 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/6-311G*
B
0.07551

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 2.157
Mg2 0.000 0.000 -2.157

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg14.3145
Mg24.3145

picture of Magnesium diatomic state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability