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All results from a given calculation for BeMg (Beryllium Magnesium)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-212.955284
Energy at 298.15K-212.953744
HF Energy-212.955284
Nuclear repulsion energy4.982100
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/3-21G
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 31 28 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 15.5 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 14.0 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/3-21G
B
0.09900

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -3.824
Mg2 0.000 0.000 1.275

Atom - Atom Distances (Å)
  Be1 Mg2
Be15.0984
Mg25.0984

picture of Beryllium Magnesium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be 0.005      
2 Mg -0.005      


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 -0.059 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.960 0.000 0.000
y 0.000 -20.960 0.000
z 0.000 0.000 -20.989
Traceless
 xyz
x 0.014 0.000 0.000
y 0.000 0.014 0.000
z 0.000 0.000 -0.029
Polar
3z2-r2-0.057
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 17.031 0.000 0.000
y 0.000 17.031 0.000
z 0.000 0.000 21.241


<r2> (average value of r2) Å2
<r2> 91.077
(<r2>)1/2 9.543