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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-399.295655
Energy at 298.15K-399.295290
HF Energy-399.224702
Nuclear repulsion energy18.789121
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)/aug-cc-pVTZ
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 38 37        

Unscaled Zero Point Vibrational Energy (zpe) 19.0 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 18.5 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)/aug-cc-pVTZ
B
0.08545

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 2.028
Mg2 0.000 0.000 -2.028

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg14.0558
Mg24.0558

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