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All results from a given calculation for LiBe (Lithium Beryllium)

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-22.157347
Energy at 298.15K-22.156119
HF Energy-22.157347
Nuclear repulsion energy2.471437
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 M06-2X/6-31G(2df,p)
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 323 307 27.00      

Unscaled Zero Point Vibrational Energy (zpe) 161.3 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 153.6 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 M06-2X/6-31G(2df,p)
B
0.64728

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.468
Be2 0.000 0.000 1.101

Atom - Atom Distances (Å)
  Li1 Be2
Li12.5694
Be22.5694

picture of Lithium Beryllium state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li -0.319      
2 Be 0.319      


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 -1.760 1.760
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.030 0.000 0.000
y 0.000 -13.030 0.000
z 0.000 0.000 -12.230
Traceless
 xyz
x -0.400 0.000 0.000
y 0.000 -0.400 0.000
z 0.000 0.000 0.800
Polar
3z2-r21.600
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 14.221 0.000 0.000
y 0.000 14.221 0.000
z 0.000 0.000 36.890


<r2> (average value of r2) Å2
<r2> 19.289
(<r2>)1/2 4.392