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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-275.306773
Energy at 298.15K-275.307241
HF Energy-275.089624
Nuclear repulsion energy35.443421
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 CCD/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 A' 4090 3907 30.82      
2 A' 787 752 84.76      
3 A' 65 62 213.14      

Unscaled Zero Point Vibrational Energy (zpe) 2471.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2360.3 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 CCD/6-311G*
ABC
1171.09669 0.49352 0.49332

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.006 0.969 0.000
Mg2 0.006 -0.805 0.000
H3 -0.123 1.906 0.000

Atom - Atom Distances (Å)
  O1 Mg2 H3
O11.77460.9456
Mg21.77462.7145
H30.94562.7145

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 172.181
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability