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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-399.289940
Energy at 298.15K-399.289537
HF Energy-399.216145
Nuclear repulsion energy15.599573
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 CCSD(T)=FULL/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 18        

Unscaled Zero Point Vibrational Energy (zpe) 9.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 9.1 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 CCSD(T)=FULL/cc-pVDZ
B
0.05890

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 2.443
Mg2 0.000 0.000 -2.443

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg14.8850
Mg24.8850

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