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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-2223.376361
Energy at 298.15K-2223.376637
HF Energy-2222.880161
Nuclear repulsion energy172.918303
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 QCISD(T)/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 835 801        
2 Σu 1007 966        
3 Πu 149 143        
3 Πu 149 143        

Unscaled Zero Point Vibrational Energy (zpe) 1070.0 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1026.4 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 QCISD(T)/6-31G*
B
0.19015

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 1.665
O3 0.000 0.000 -1.665

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.66471.6647
O21.66473.3294
O31.66473.3294

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