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All results from a given calculation for MgH2 (magnesium dihydride)

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-199.618519
Energy at 298.15K-199.619768
HF Energy-199.581159
Nuclear repulsion energy7.411629
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 MP4/3-21G
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 1543 1497        
2 Σu 1586 1538        
3 Πu 476 461        
3 Πu 476 461        

Unscaled Zero Point Vibrational Energy (zpe) 2039.9 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1978.3 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 MP4/3-21G
B
2.73404

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.000
H2 0.000 0.000 1.749
H3 0.000 0.000 -1.749

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.74901.7490
H21.74903.4980
H31.74903.4980

picture of magnesium dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Mg1 H3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability