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

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-200.176682
Energy at 298.15K-200.176881
HF Energy-200.147779
Nuclear repulsion energy3.591398
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)/6-311G*
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 1422 1368        

Unscaled Zero Point Vibrational Energy (zpe) 710.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 684.2 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 CCSD(T)/6-311G*
B
5.57659

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.136
H2 0.000 0.000 -1.632

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7679
H21.7679

picture of magnesium monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability