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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-2214.505396
Energy at 298.15K 
HF Energy-2214.160750
Nuclear repulsion energy172.359893
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/3-21G
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 809 784 0.00      
2 Σu 933 904 0.00      
3 Πu 95i 92i 20.30      
3 Πu 95i 92i 20.30      

Unscaled Zero Point Vibrational Energy (zpe) 775.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 751.9 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 QCISD/3-21G
B
0.18891

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

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 1.670
O3 0.000 0.000 -1.670

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.67021.6702
O21.67023.3404
O31.67023.3404

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