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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-200.766871
Energy at 298.15K-200.768066
HF Energy-200.715524
Nuclear repulsion energy7.498073
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=FULL/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 1573 1513        
2 Σu 1604 1543        
3 Πu 447 430        
3 Πu 447 430        

Unscaled Zero Point Vibrational Energy (zpe) 2035.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1957.2 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 MP4=FULL/6-31G*
B
2.79812

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

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 1.729
H3 0.000 0.000 -1.729

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.72891.7289
H21.72893.4577
H31.72893.4577

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