return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: BLYP/3-21G

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 BLYP/3-21G
 hartrees
Energy at 0K-4133.931948
Energy at 298.15K-4133.931686
HF Energy-4133.931948
Nuclear repulsion energy233.784244
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 BLYP/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 Σg 274 272 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 136.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 136.2 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 BLYP/3-21G
B
0.08490

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 1.159
Ge2 0.000 0.000 -1.159

Atom - Atom Distances (Å)
  Ge1 Ge2
Ge12.3179
Ge22.3179

picture of Germanium diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G 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 -33.762 0.000 0.000
y 0.000 -38.883 0.000
z 0.000 0.000 -33.957
Traceless
 xyz
x 2.658 0.000 0.000
y 0.000 -5.023 0.000
z 0.000 0.000 2.365
Polar
3z2-r24.730
x2-y25.121
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.453 0.000 0.000
y 0.000 31.812 0.000
z 0.000 0.000 16.307


<r2> (average value of r2) Å2
<r2> 108.153
(<r2>)1/2 10.400