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

using model chemistry: CISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-2225.550384
Energy at 298.15K 
HF Energy-2225.036225
Nuclear repulsion energy178.731074
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/6-311+G(3df,2p)
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 959 884 0.00      
2 Σu 1144 1054 100.26      
3 Πu 231 213 59.08      
3 Πu 231 213 59.08      

Unscaled Zero Point Vibrational Energy (zpe) 1281.9 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1181.7 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/6-311+G(3df,2p)
B
0.20313

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

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 1.611
O3 0.000 0.000 -1.611

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.61061.6106
O21.61063.2213
O31.61063.2213

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