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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-2225.277991
Energy at 298.15K 
HF Energy-2225.277991
Nuclear repulsion energy175.276159
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 867 831 0.00 30.52 0.13 0.23
2 Σu 1036 994 48.87 0.00 0.00 0.00
3 Πu 168 162 30.06 0.00 0.00 0.00
3 Πu 168 162 30.06 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1119.8 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1074.3 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 TPSSh/6-31G*
B
0.19536

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 1.642
O3 0.000 0.000 -1.642

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.64241.6424
O21.64243.2848
O31.64243.2848

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 1.110      
2 O -0.555      
3 O -0.555      


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 3.114 0.000 0.000
y 0.000 3.114 0.000
z 0.000 0.000 6.000


<r2> (average value of r2) Å2
<r2> 60.801
(<r2>)1/2 7.798