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

using model chemistry: B3LYP/6-31+G**

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 B3LYP/6-31+G**
 hartrees
Energy at 0K-200.632922
Energy at 298.15K-200.633123
HF Energy-200.632922
Nuclear repulsion energy3.628109
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 B3LYP/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 1444 1393 206.20      

Unscaled Zero Point Vibrational Energy (zpe) 722.1 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 696.3 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 B3LYP/6-31+G**
B
5.68961

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

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 -1.616

Atom - Atom Distances (Å)
  Mg1 H2
Mg11.7503
H21.7503

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 B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Mg 0.144      
2 H -0.144      


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 1.216 1.216
CHELPG        
AIM        
ESP 0.000 0.000 2.263 2.263


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.596 0.000 0.000
y 0.000 -11.596 0.000
z 0.000 0.000 -18.888
Traceless
 xyz
x 3.646 0.000 0.000
y 0.000 3.646 0.000
z 0.000 0.000 -7.292
Polar
3z2-r2-14.583
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 8.077 0.000 0.000
y 0.000 8.077 0.000
z 0.000 0.000 7.241


<r2> (average value of r2) Å2
<r2> 11.588
(<r2>)1/2 3.404