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All results from a given calculation for MgOH (magnesium hydroxide)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-275.382433
Energy at 298.15K-275.383011
HF Energy-275.113503
Nuclear repulsion energy35.248742
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 4050 3854 65.59      
2 A' 752 715 97.45      
3 A' 134 128 146.12      

Unscaled Zero Point Vibrational Energy (zpe) 2467.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2348.1 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/Def2TZVPP
ABC
237.97339 0.48909 0.48808

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.013 0.973 0.000
Mg2 0.013 -0.806 0.000
H3 -0.257 1.881 0.000

Atom - Atom Distances (Å)
  O1 Mg2 H3
O11.77890.9473
Mg21.77892.7005
H30.94732.7005

picture of magnesium hydroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Mg2 O1 H3 163.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability