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

using model chemistry: CID/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2225.695648
Energy at 298.15K 
HF Energy-2225.086147
Nuclear repulsion energy180.280252
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/Def2TZVPP
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 976 976 0.00      
2 Σu 1154 1154 95.75      
3 Πu 234 234 57.63      
3 Πu 234 234 57.63      

Unscaled Zero Point Vibrational Energy (zpe) 1299.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1299.4 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 CID/Def2TZVPP
B
0.20667

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

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 1.597
O3 0.000 0.000 -1.597

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.59681.5968
O21.59683.1936
O31.59683.1936

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