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All results from a given calculation for MgH (magnesium monohydride)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-200.172118
Energy at 298.15K-200.172321
HF Energy-200.136477
Nuclear repulsion energy3.661622
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 MP3=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 Σ 1534 1534 217.43      

Unscaled Zero Point Vibrational Energy (zpe) 766.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 766.7 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 MP3=FULL/6-31G**
B
5.79521

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.133
H2 0.000 0.000 -1.601

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7342
H21.7342

picture of magnesium monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability