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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-2225.978996
Energy at 298.15K-2225.974538
HF Energy-2222.919610
Nuclear repulsion energy179.138229
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 CBS-Q
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 962 962 0.00      
2 Σu 1119 1119 63.04      
3 Πu 239 239 73.12      
3 Πu 239 239 73.12      

Unscaled Zero Point Vibrational Energy (zpe) 1278.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1278.8 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 CBS-Q
B
0.19425

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

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 1.604
O3 0.000 0.000 -1.604

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.60381.6038
O21.60383.2076
O31.60383.2076

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