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

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-200.813232
Energy at 298.15K-200.814424
HF Energy-200.738195
Nuclear repulsion energy7.568844
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(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 1597 1544        
2 Σu 1623 1569        
3 Πu 438 424        
3 Πu 438 424        

Unscaled Zero Point Vibrational Energy (zpe) 2047.9 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1979.9 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(T)/aug-cc-pVTZ
B
2.84962

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

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 1.713
H3 0.000 0.000 -1.713

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.71321.7132
H21.71323.4263
H31.71323.4263

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
Charges, Dipole, Quadrupole and Polarizability