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

using model chemistry: CCD/6-31+G**

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 CCD/6-31+G**
 hartrees
Energy at 0K-200.774126
Energy at 298.15K-200.775331
HF Energy-200.716899
Nuclear repulsion energy7.578529
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 CCD/6-31+G**
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 1599 1507 0.00      
2 Σu 1630 1536 328.96      
3 Πu 449 423 475.26      
3 Πu 449 423 475.26      

Unscaled Zero Point Vibrational Energy (zpe) 2063.1 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 1944.0 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 CCD/6-31+G**
B
2.85770

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

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 1.711
H3 0.000 0.000 -1.711

Atom - Atom Distances (Å)
  Mg1 H2 H3
Mg11.71071.7107
H21.71073.4215
H31.71073.4215

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