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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-399.279424
Energy at 298.15K-399.279022
HF Energy-399.215658
Nuclear repulsion energy16.941337
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 MP4/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 19 19        

Unscaled Zero Point Vibrational Energy (zpe) 9.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9.3 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 MP4/cc-pVDZ
B
0.06947

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 2.249
Mg2 0.000 0.000 -2.249

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg14.4981
Mg24.4981

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