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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G
 hartrees
Energy at 0K-35.691916
Energy at 298.15K 
HF Energy-35.691916
Nuclear repulsion energy21.122882
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 B3LYP/CEP-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 790 765 0.00 36.99 0.17 0.29
2 Σu 946 916 18.08 0.00 0.00 0.00
3 Πu 169 164 33.57 0.00 0.00 0.00
3 Πu 169 164 33.57 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1036.7 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 1003.9 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 B3LYP/CEP-31G
B
0.19275

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-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 1.653
O3 0.000 0.000 -1.653

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.65351.6535
O21.65353.3069
O31.65353.3069

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 B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.883      
2 O -0.441      
3 O -0.441      


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 -20.016 0.000 0.000
y 0.000 -20.016 0.000
z 0.000 0.000 -35.257
Traceless
 xyz
x 7.620 0.000 0.000
y 0.000 7.620 0.000
z 0.000 0.000 -15.241
Polar
3z2-r2-30.481
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 2.509 0.000 0.000
y 0.000 2.509 0.000
z 0.000 0.000 6.907


<r2> (average value of r2) Å2
<r2> 48.482
(<r2>)1/2 6.963