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

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-4149.554194
Energy at 298.15K-4149.553927
HF Energy-4149.554194
Nuclear repulsion energy225.488764
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 B3PW91/6-31G
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 271 260 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 135.6 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 129.8 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 B3PW91/6-31G
B
0.07898

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.202
Ge2 0.000 0.000 -1.202

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.4031
Ge22.4031

picture of Germanium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G 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 -34.303 0.000 0.000
y 0.000 -34.303 0.000
z 0.000 0.000 -43.146
Traceless
 xyz
x 4.422 0.000 0.000
y 0.000 4.422 0.000
z 0.000 0.000 -8.843
Polar
3z2-r2-17.687
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 16.447 0.000 0.000
y 0.000 16.447 0.000
z 0.000 0.000 18.794


<r2> (average value of r2) Å2
<r2> 115.666
(<r2>)1/2 10.755