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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-399.325576
Energy at 298.15K-399.325263
HF Energy-399.223240
Nuclear repulsion energy20.273826
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 MP3=FULL/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 65 61 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 32.5 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 30.3 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 MP3=FULL/cc-pVTZ
B
0.09950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 1.879
Mg2 0.000 0.000 -1.879

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg13.7586
Mg23.7586

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