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All results from a given calculation for GeO2 (Germanium dioxide)

using model chemistry: B1B95/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at B1B95/3-21G*
 hartrees
Energy at 0K-2216.997655
Energy at 298.15K 
HF Energy-2216.997655
Nuclear repulsion energy175.264293
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 B1B95/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σg 911 870 0.00 27.11 0.12 0.21
2 Σu 1098 1048 21.28 0.00 0.00 0.00
3 Πu 206 197 26.74 0.00 0.00 0.00
3 Πu 206 197 26.74 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1210.2 cm-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 1155.6 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 B1B95/3-21G*
B
0.19533

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
O2 0.000 0.000 1.643
O3 0.000 0.000 -1.643

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.64251.6425
O21.64253.2850
O31.64253.2850

picture of Germanium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Ge1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.766      
2 O -0.383      
3 O -0.383      


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 -24.219 0.000 0.000
y 0.000 -24.219 0.000
z 0.000 0.000 -35.256
Traceless
 xyz
x 5.519 0.000 0.000
y 0.000 5.519 0.000
z 0.000 0.000 -11.037
Polar
3z2-r2-22.074
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 2.728 0.000 0.000
y 0.000 2.728 0.000
z 0.000 0.000 5.354


<r2> (average value of r2) Å2
<r2> 60.590
(<r2>)1/2 7.784