return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for MgOH (magnesium hydroxide)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G3
 hartrees
Energy at 0K-275.715847
Energy at 298.15K-275.711177
HF Energy-275.054985
Nuclear repulsion energy35.594566
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 HF/6-31G*
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' 4269 4023 76.96      
2 A' 796 750 96.29      
3 A' 83 79 199.37      

Unscaled Zero Point Vibrational Energy (zpe) 2574.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2425.6 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/6-31G*
ABC
52.68221 0.48691 0.48245

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.029 0.996 0.000
Mg2 0.029 -0.810 0.000
H3 -0.572 1.748 0.000

Atom - Atom Distances (Å)
  O1 Mg2 H3
O11.80540.9622
Mg21.80542.6269
H30.96222.6269

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 165.721
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability