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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-211.406535
Energy at 298.15K-211.405540
HF Energy-211.406535
Nuclear repulsion energy10.241914
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/STO-3G
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 457 373 34.46      

Unscaled Zero Point Vibrational Energy (zpe) 228.3 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 186.4 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 HF/STO-3G
B
0.41839

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 -1.860
Mg2 0.000 0.000 0.620

Atom - Atom Distances (Å)
  Be1 Mg2
Be12.4801
Mg22.4801

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/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Be -0.427      
2 Mg 0.427      


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 5.935 5.935
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.182 0.000 0.000
y 0.000 -12.182 0.000
z 0.000 0.000 -22.333
Traceless
 xyz
x 5.076 0.000 0.000
y 0.000 5.076 0.000
z 0.000 0.000 -10.152
Polar
3z2-r2-20.303
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 4.012 0.000 0.000
y 0.000 4.012 0.000
z 0.000 0.000 12.342


<r2> (average value of r2) Å2
<r2> 28.174
(<r2>)1/2 5.308