return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-399.280037
Energy at 298.15K-399.279626
HF Energy-399.212888
Nuclear repulsion energy14.693505
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/6-311G*
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 15 14 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7.2 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/6-311G*
B
0.05226

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 2.593
Mg2 0.000 0.000 -2.593

Atom - Atom Distances (Å)
  Mg1 Mg2
Mg15.1861
Mg25.1861

picture of Magnesium diatomic state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability