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

using model chemistry: CID/6-311G*

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 CID/6-311G*
 hartrees
Energy at 0K-2225.433211
Energy at 298.15K-2225.433726
HF Energy-2224.998633
Nuclear repulsion energy178.739311
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 CID/6-311G*
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 953 886 0.00      
2 Σu 1136 1055 78.15      
3 Πu 209 194 51.41      
3 Πu 209 194 51.41      

Unscaled Zero Point Vibrational Energy (zpe) 1253.5 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 1164.6 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 CID/6-311G*
B
0.20315

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

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 1.611
O3 0.000 0.000 -1.611

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.61061.6106
O21.61063.2211
O31.61063.2211

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