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

using model chemistry: MP2=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-2226.053946
Energy at 298.15K 
HF Energy-2225.132835
Nuclear repulsion energy178.797736
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=FULL/cc-pVQZ
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 932 892 0.00 34.71 0.07 0.13
2 Σu 1146 1097 89.19 0.00 0.00 0.00
3 Πu 166 159 33.73 0.00 0.00 0.00
3 Πu 166 159 33.73 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 1205.1 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1153.4 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=FULL/cc-pVQZ
B
0.20329

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

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 1.610
O3 0.000 0.000 -1.610

Atom - Atom Distances (Å)
  Ge1 O2 O3
Ge11.61001.6100
O21.61003.2201
O31.61003.2201

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