return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-275.071079
Energy at 298.15K-275.071591
HF Energy-275.071079
Nuclear repulsion energy35.376832
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/6-31+G**
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 4363 3945 96.77      
2 Σ 759 686 127.77      
3 Π 183 165 209.64      
3 Π 183 165 209.64      

Unscaled Zero Point Vibrational Energy (zpe) 2743.4 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 2480.6 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 HF/6-31+G**
B
0.48971

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.974
Mg2 0.000 0.000 0.808
H3 0.000 0.000 -1.907

Atom - Atom Distances (Å)
  O1 Mg2 H3
O11.78230.9335
Mg21.78232.7157
H30.93352.7157

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -1.061      
2 Mg 0.692      
3 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.124 1.124
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.150 0.000 0.000
y 0.000 -16.150 0.000
z 0.000 0.000 -17.268
Traceless
 xyz
x 0.559 0.000 0.000
y 0.000 0.559 0.000
z 0.000 0.000 -1.118
Polar
3z2-r2-2.237
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.561 0.000 0.000
y 0.000 8.561 0.000
z 0.000 0.000 6.007


<r2> (average value of r2) Å2
<r2> 29.387
(<r2>)1/2 5.421