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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-275.305420
Energy at 298.15K-275.305990
HF Energy-275.089268
Nuclear repulsion energy35.280356
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 MP2/6-311G*
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' 4055 3853 48.78      
2 A' 777 738 68.81      
3 A' 125 118 209.70      

Unscaled Zero Point Vibrational Energy (zpe) 2477.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 2354.7 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 MP2/6-311G*
ABC
243.92477 0.49002 0.48904

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.013 0.973 0.000
Mg2 0.013 -0.805 0.000
H3 -0.255 1.881 0.000

Atom - Atom Distances (Å)
  O1 Mg2 H3
O11.77800.9473
Mg21.77802.6999
H30.94732.6999

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 163.555
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability