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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-275.708607
Energy at 298.15K 
HF Energy-275.639047
Nuclear repulsion energy35.413586
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 B2PLYP=FULL/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 Σ 3979 3774 62.21      
2 Σ 775 735 70.69      
3 Π 246i 233i 170.64      
3 Π 246i 233i 170.64      

Unscaled Zero Point Vibrational Energy (zpe) 2131.2 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2021.2 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 B2PLYP=FULL/6-31G*
B
0.49341

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.968
Mg2 0.000 0.000 0.805
H3 0.000 0.000 -1.923

Atom - Atom Distances (Å)
  O1 Mg2 H3
O11.77280.9555
Mg21.77282.7283
H30.95552.7283

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 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability