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

using model chemistry: CCSD=FULL/cc-pVDZ

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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-200.796238
Energy at 298.15K-200.797436
HF Energy-200.729430
Nuclear repulsion energy7.581779
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 CCSD=FULL/cc-pVDZ
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 1587 1587 0.00      
2 Σu 1615 1615 345.22      
3 Πu 443 443 473.75      
3 Πu 443 443 473.75      

Unscaled Zero Point Vibrational Energy (zpe) 2044.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2044.0 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 CCSD=FULL/cc-pVDZ
B
2.86015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

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 1.710
H3 0.000 0.000 -1.710

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.71001.7100
H21.71003.4200
H31.71003.4200

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