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

using model chemistry: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2225.796700
Energy at 298.15K-2225.797175
HF Energy-2225.119032
Nuclear repulsion energy177.552511
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/aug-cc-pVTZ
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 896 862 0.00      
2 Σu 1070 1030 59.65      
3 Πu 201 193 42.19      
3 Πu 201 193 42.19      

Unscaled Zero Point Vibrational Energy (zpe) 1183.3 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 1138.8 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 QCISD/aug-cc-pVTZ
B
0.20046

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

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 1.621
O3 0.000 0.000 -1.621

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.62131.6213
O21.62133.2427
O31.62133.2427

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