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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-2225.768410
Energy at 298.15K 
HF Energy-2225.115758
Nuclear repulsion energy178.344375
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 CCSD/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 930 875 0.00      
2 Σu 1102 1037 59.73      
3 Πu 206 194 42.17      
3 Πu 206 194 42.17      

Unscaled Zero Point Vibrational Energy (zpe) 1221.6 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1149.8 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 CCSD/cc-pVTZ
B
0.20226

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 1.614
O3 0.000 0.000 -1.614

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.61411.6141
O21.61413.2283
O31.61413.2283

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