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All results from a given calculation for Ge2 (Germanium diatomic)

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at HF/SDD
 hartrees
Energy at 0K-7.301623
Energy at 298.15K-7.301400
HF Energy-7.301623
Nuclear repulsion energy3.627283
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/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 307 277 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 153.6 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 138.3 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 HF/SDD
B
0.08371

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.167
Ge2 0.000 0.000 -1.167

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3342
Ge22.3342

picture of Germanium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.000      
2 Ge 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.157 0.000 0.000
y 0.000 -30.771 0.000
z 0.000 0.000 -24.657
Traceless
 xyz
x 2.557 0.000 0.000
y 0.000 -5.864 0.000
z 0.000 0.000 3.308
Polar
3z2-r26.615
x2-y25.614
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.652 0.000 0.000
y 0.000 -0.905 0.000
z 0.000 0.000 18.130


<r2> (average value of r2) Å2
<r2> 27.675
(<r2>)1/2 5.261