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

using model chemistry: QCISD/6-31G*

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 QCISD/6-31G*
 hartrees
Energy at 0K-399.103417
Energy at 298.15K-399.103477
HF Energy-399.029818
Nuclear repulsion energy29.367239
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 QCISD/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 Σg 314 299 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 157.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 149.6 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 QCISD/6-31G*
B
0.20878

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 1.297
Mg2 0.000 0.000 -1.297

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg12.5948
Mg22.5948

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