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

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-275.265344
Energy at 298.15K-275.266129
HF Energy-275.053831
Nuclear repulsion energy34.830573
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 QCISD(T)/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' 3864 3707        
2 A' 745 714        
3 A' 282 271        

Unscaled Zero Point Vibrational Energy (zpe) 2445.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2345.9 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 QCISD(T)/6-31G*
ABC
43.24628 0.48482 0.47945

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.031 -0.811 0.000
O2 0.031 1.003 0.000
H3 -0.629 1.707 0.000

Atom - Atom Distances (Å)
  Mg1 O2 H3
Mg11.81402.6030
O21.81400.9654
H32.60300.9654

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 14.706
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability