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

using model chemistry: CISD/daug-cc-pVDZ

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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-2225.467036
Energy at 298.15K 
HF Energy-2225.003978
Nuclear repulsion energy177.130466
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 CISD/daug-cc-pVDZ
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 920 920 0.00      
2 Σu 1086 1086 87.64      
3 Πu 218 218 54.43      
3 Πu 218 218 54.43      

Unscaled Zero Point Vibrational Energy (zpe) 1220.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1220.7 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 CISD/daug-cc-pVDZ
B
0.19951

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVDZ

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 1.625
O3 0.000 0.000 -1.625

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.62521.6252
O21.62523.2504
O31.62523.2504

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