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

using model chemistry: MP2=FULL/STO-3G

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 MP2=FULL/STO-3G
 hartrees
Energy at 0K-197.598426
Energy at 298.15K-197.598637
HF Energy-197.570387
Nuclear repulsion energy3.958119
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 MP2=FULL/STO-3G
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 2242 1993 241.83      

Unscaled Zero Point Vibrational Energy (zpe) 1121.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 996.5 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 MP2=FULL/STO-3G
B
6.77174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.123
H2 0.000 0.000 -1.481

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.6043
H21.6043

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