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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-2223.365235
Energy at 298.15K-2223.365593
HF Energy-2222.885813
Nuclear repulsion energy177.109702
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 MP3=FULL/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 922 865 0.00      
2 Σu 1072 1006 56.23      
3 Πu 164 154 44.84      
3 Πu 164 154 44.84      

Unscaled Zero Point Vibrational Energy (zpe) 1161.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1089.5 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 MP3=FULL/6-31G*
B
0.19947

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.622
O3 0.000 0.000 -1.622

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.62211.6221
O21.62213.2442
O31.62213.2442

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