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

using model chemistry: CCSD(T)/TZVP

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 CCSD(T)/TZVP
 hartrees
Energy at 0K-200.168098
Energy at 298.15K-200.168299
HF Energy-200.136840
Nuclear repulsion energy3.645205
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(T)/TZVP
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 1451 1397        

Unscaled Zero Point Vibrational Energy (zpe) 725.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 698.4 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(T)/TZVP
B
5.74180

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.134
H2 0.000 0.000 -1.608

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7423
H21.7423

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