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

using model chemistry: QCISD/aug-cc-pVDZ

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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-200.187512
Energy at 298.15K-200.187713
HF Energy-200.149404
Nuclear repulsion energy3.621125
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 QCISD/aug-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 Σ 1454 1409 262.83      

Unscaled Zero Point Vibrational Energy (zpe) 727.0 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 704.2 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 QCISD/aug-cc-pVDZ
B
5.66773

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.135
H2 0.000 0.000 -1.619

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7536
H21.7536

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