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All results from a given calculation for MgH (magnesium monohydride)

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-200.608762
Energy at 298.15K-200.608964
HF Energy-200.608762
Nuclear repulsion energy3.630821
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 mPW1PW91/6-31G**
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 1472 1401 212.93      

Unscaled Zero Point Vibrational Energy (zpe) 736.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 700.4 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 mPW1PW91/6-31G**
B
5.69812

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Mg1 0.000 0.000 0.135
H2 0.000 0.000 -1.614

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7490
H21.7490

picture of magnesium monohydride state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.137      
2 H -0.137      


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 1.241 1.241
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.522 0.000 0.000
y 0.000 -11.522 0.000
z 0.000 0.000 -18.998
Traceless
 xyz
x 3.738 0.000 0.000
y 0.000 3.738 0.000
z 0.000 0.000 -7.476
Polar
3z2-r2-14.952
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 8.323 0.000 0.000
y 0.000 8.323 0.000
z 0.000 0.000 6.631


<r2> (average value of r2) Å2
<r2> 11.576
(<r2>)1/2 3.402