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

using model chemistry: BLYP/aug-cc-pVTZ

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 BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-2227.577378
Energy at 298.15K 
HF Energy-2227.577378
Nuclear repulsion energy174.844685
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/aug-cc-pVTZ
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 837 835 0.00 49.96 0.12 0.21
2 Σu 1009 1006 78.84 0.00 0.00 0.00
3 Πu 184 184 30.32 0.00 0.00 0.00
3 Πu 184 184 30.32 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1107.7 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 1103.9 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 BLYP/aug-cc-pVTZ
B
0.19440

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pVTZ

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 1.646
O3 0.000 0.000 -1.646

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.64641.6464
O21.64643.2929
O31.64643.2929

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 BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 1.260      
2 O -0.630      
3 O -0.630      


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 -25.179 0.000 0.000
y 0.000 -25.179 0.000
z 0.000 0.000 -37.093
Traceless
 xyz
x 5.957 0.000 0.000
y 0.000 5.957 0.000
z 0.000 0.000 -11.914
Polar
3z2-r2-23.828
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 4.145 0.000 0.000
y 0.000 4.145 0.000
z 0.000 0.000 7.751


<r2> (average value of r2) Å2
<r2> 61.579
(<r2>)1/2 7.847