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

using model chemistry: TPSSh/6-31G

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 TPSSh/6-31G
 hartrees
Energy at 0K-2225.087381
Energy at 298.15K 
HF Energy-2225.087381
Nuclear repulsion energy172.638163
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 TPSSh/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 836 805 0.00 29.36 0.14 0.25
2 Σu 1006 967 39.22 0.00 0.00 0.00
3 Πu 129 124 29.96 0.00 0.00 0.00
3 Πu 129 124 29.96 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1049.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1009.9 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 TPSSh/6-31G
B
0.18952

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

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 1.667
O3 0.000 0.000 -1.667

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.66751.6675
O21.66753.3350
O31.66753.3350

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 TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 1.143      
2 O -0.571      
3 O -0.571      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.543 0.000 0.000
y 0.000 2.543 0.000
z 0.000 0.000 6.574


<r2> (average value of r2) Å2
<r2> 62.751
(<r2>)1/2 7.922