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

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-200.816551
Energy at 298.15K-200.817894
HF Energy-200.737788
Nuclear repulsion energy7.664361
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 MP2=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 1706 1620 0.00      
2 Σu 1738 1650 445.66      
3 Πu 531 504 546.39      
3 Πu 531 504 546.39      

Unscaled Zero Point Vibrational Energy (zpe) 2253.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2139.3 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 MP2=FULL/cc-pVTZ
B
2.92280

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.692
H3 0.000 0.000 -1.692

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.69161.6916
H21.69163.3832
H31.69163.3832

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