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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-2223.365160
Energy at 298.15K 
HF Energy-2222.881956
Nuclear repulsion energy173.908874
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 MP2/6-31G**
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 905 848 0.00 11.73 0.02 0.04
2 Σu 1128 1056 92.97 0.00 0.00 0.00
3 Πu 163 153 28.91 0.00 0.00 0.00
3 Πu 163 153 28.91 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1180.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1105.2 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 MP2/6-31G**
B
0.19232

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

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 1.655
O3 0.000 0.000 -1.655

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.65531.6553
O21.65533.3106
O31.65533.3106

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